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Phenethylamine

Athanor · official

C8H11N · 121.18 g/mol

IUPAC name: 2-phenylethanamine

Also called PEA, 2-phenylethylamine

HormonesNatural products
Open in Athanor
The structure of Phenethylamine
Drawn from its SMILES with RDKit
CorrosiveAcute toxicityHarmful or irritantDangerToxic if swallowed · Harmful if swallowed · Harmful in contact with skin · Causes severe skin burns and eye damage · Harmful if inhaled

Names and identifiers

IUPAC name
2-phenylethanamine
Synonyms
PEA, 2-phenylethylamine, 2-Phenylethanamine
+ 36 more

2-Phenethylamine, beta-Phenethylamine, 1-Amino-2-phenylethane, beta-Aminoethylbenzene, (2-Aminoethyl)benzene, 1-Phenyl-2-aminoethane, 2-Amino-1-phenylethane, Ethanamine, 2-phenyl-, Ethylamine, 2-phenyl-, 1-Phenyl-2-amino-athan, 2-Fenylethylamin, 2-Amino-fenylethan, PHENETHYLAMINE, BETA, beta-Phenylaethylamin, b-phenylethylamine, FEMA No. 3220, omega-Phenylethylamine, NSC 10811, HSDB 3526, EINECS 200-574-4, UNII-327C7L2BXQ, BRN 0507488, 327C7L2BXQ, AI3-03117, NSC-10811, DTXSID5058773, CHEBI:18397, EC 200-574-4, RefChem:6118, 1-Phenyl-2-amino-aethan, DTXCID3044172, 200-574-4, Benzeneethanamine, phenylethylamine, beta-phenylethylamine, 2-Phenylethan-1-Amine

Molecular formula
C8H11N
Empirical formula
C8H11N
Molecular weight
121.18 g/mol
Exact mass
121.08915
CAS number
64-04-0
PubChem CID
1001
Canonical SMILES
C1=CC=C(C=C1)CCN
Isomeric SMILES
C1=CC=C(C=C1)CCN
InChI
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKey
BHHGXPLMPWCGHP-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
Liquid[1]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Colorless to slightly yellow liquid[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V5: 3545
–shownLiquid[1] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1064
Odor
Fishy odor[1]
Boiling point
197.5 °C[1]
2 values

Only one source reports it.

ValueAs writtenSource
197.5 °Cshown197.5 °C[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V5: 3545
197.0 to 198.0 °CBP: 197-198 °C: Specific gravity: 0.96 at 15 °C/15 °C[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V5: 3545
Solubility in water
Soluble in water[1]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–shownSoluble in water[1] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1064
–Soluble in alcohol, ether[1] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1064
log P
log Kow = 1.41[1]
Vapor pressure
31 Pa /0.23 mmHg/ at 20 °C[1]
Flash point
81 °C (178 °F) - closed cup[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
9
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.25
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
2
TPSA (Ų)
26
Formal charge
0
XLogP3
1.4 PubChem
Complexity
65 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C79.29%
  • H9.15%
  • N11.56%

Isotope pattern

100%121.0899.2%122.092123.095

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.19 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.7 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.29 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 121.18
  • log P ≤ 5 (Crippen): 1.19
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 1,549 company reports to ECHA. Source [2].

  • Corrosive
  • Acute toxicity
  • Harmful or irritant
  • H301Toxic if swallowed (12.8% of reports)
  • H302Harmful if swallowed (87.2% of reports)
  • H312Harmful in contact with skin (87.1% of reports)
  • H314Causes severe skin burns and eye damage (98.4% of reports)
  • H332Harmful if inhaled (86.7% of reports)

Precautionary statements: P260, P261, P264, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

View all classifications (2)
  • [2] European Chemicals Agency (ECHA) · 1,549 reports · DangerH301, H302, H312, H314, H332
  • [1] Hazardous Substances Data Bank (HSDB) · DangerH227, H290, H301, H314, H318, H402

Storage

  • Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Air sensitive. Store under inert gas. Storage class (TRGS 510): 6.1B: Non-combustible, acute toxic Cat. 1 and 2/very toxic hazardous materials[1]

Incompatibilities

  • Incompatible materials: Strong oxidizing agents, copper, copper alloys, strong acids, brass.[1]

Safety data sheets on the supplier’s page: Mcule, Selleck Chemicals, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.