Athanor by arbastro
download
Library

Dopamine

Athanor · official

C8H11NO2 · 153.18 g/mol

IUPAC name: 4-(2-aminoethyl)benzene-1,2-diol

Also called 3-hydroxytyramine, Intropin, catecholamine

Natural productsDrugs
Open in Athanor
The structure of Dopamine
Drawn from its SMILES with RDKit
Harmful or irritantHealth hazardEnvironmental hazardWarningHarmful if swallowed · Suspected of damaging fertility or the unborn child · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name
4-(2-aminoethyl)benzene-1,2-diol
Synonyms
3-hydroxytyramine, Intropin, catecholamine
+ 38 more

4-(2-Aminoethyl)benzene-1,2-diol, 3-Hydroxytyramine, Oxytyramine, Hydroxytyramin, Dopamin, 3,4-dihydroxyphenethylamine, 4-(2-Aminoethyl)catechol, 4-(2-Aminoethyl)pyrocatechol, hydroxytyramine, 2-(3,4-dihydroxyphenyl)ethylamine, Dopamina, Dopaminum, 3,4-Dihydroxyphenylethylamine, 4-(2-Aminoethyl)-1,2-benzenediol, ASL 279, 1,2-Benzenediol, 4-(2-aminoethyl)-, Revivan, Dobutamine a, A-dopamine, alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane, DTXSID6022420, VTD58H1Z2X, NSC-173182, DTXCID602420, CHEBI:18243, 3,4 Dihydroxyphenethylamine, Dopamine 1515, RefChem:6423, 200-110-0, Medopa, Dophamine, intropin, L-DOPAMINE, Pyrocatechol, 4-(2-aminoethyl)-, Dopaminum [INN-Latin], Dopamina [INN-Spanish], 3-Hydroxtyramine, KW-3-060

Molecular formula
C8H11NO2
Empirical formula
C8H11NO2
Molecular weight
153.18 g/mol
Exact mass
153.07898
CAS number
51-61-6
PubChem CID
681
Canonical SMILES
C1=CC(=C(C=C1CCN)O)O
Isomeric SMILES
C1=CC(=C(C=C1CCN)O)O
InChI
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKey
VYFYYTLLBUKUHU-UHFFFAOYSA-N
Molfile

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

Physical properties

Solubility in water
Freely soluble in water, methanol, and hot 95% ethanol but is practically insoluble in ether, petroleum ether, chloroform, benzene, and toluene.[1]
log P
log Kow = -0.98[1]
pKa
pKa = 8.93 (conjugate acid)[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
11
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.25
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
2
TPSA (Ų)
66.5
Formal charge
0
XLogP3
-1 PubChem
Complexity
119 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C62.73%
  • H7.24%
  • N9.14%
  • O20.89%

Isotope pattern

100%153.0799.2%154.082155.084

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
0.6 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.44 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.95 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 153.18
  • log P ≤ 5 (Crippen): 0.6
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

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

Warning

From European Chemicals Agency (ECHA). Source [2].

  • Harmful or irritant
  • Health hazard
  • Environmental hazard
  • H302Harmful if swallowed
  • H361Suspected of damaging fertility or the unborn child
  • H400Very toxic to aquatic life
  • H410Very toxic to aquatic life with long lasting effects

Precautionary statements: P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, P501

Storage

  • Some commercially available injections of dopamine in dextrose provided in plastic containers should be stored at room temperature (25 °C), although brief exposure to temperatures up to 40 °C does not adversely affect the injections; the injections should be protected from excessive heat and should not be frozen..[1]

Safety data sheets on the supplier’s page: Hairui Chemical, J&H Chemical Co.,ltd, TimTec.

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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · 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. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.