Spermidine
Athanor · official
C7H19N3 · 145.25 g/mol
IUPAC name: N'-(3-aminopropyl)butane-1,4-diamine
Also called polyamine, N-(3-aminopropyl)butane-1,4-diamine
DangerCauses severe skin burns and eye damage · Causes serious eye damageNames and identifiers
- IUPAC name
- N'-(3-aminopropyl)butane-1,4-diamine
- Synonyms
- polyamine, N-(3-aminopropyl)butane-1,4-diamine, 1,5,10-Triazadecane
+ 36 more
4-Azaoctamethylenediamine, 4-Azaoctane-1,8-diamine, Spermidin, 1,8-Diamino-4-azaoctane, N-(3-Aminopropyl)-1,4-butanediamine, N'-(3-aminopropyl)butane-1,4-diamine, 1,4-Butanediamine, N-(3-aminopropyl)-, 1,4-Butanediamine, N1-(3-aminopropyl)-, (4-aminobutyl)(3-aminopropyl)amine, N-(3-Aminopropyl)-1,4-butane-diamine, 1,4-Diaminobutane, N-(3-aminopropyl)-, N-(4-Aminobutyl)-1,3-diaminopropane, U87FK77H25, CHEBI:16610, N-[3-Aminopropyl]-1,4-butanediamine, RefChem:184613, 204-689-0, N1-(3-Aminopropyl)butane-1,4-diamine, MFCD00008229, N-(3-Aminopropyl)-1,4-diaminobutane, BRN 1698591, N1-(3-Aminopropyl)-1,4-butanediamine, AI3-26636, CHEMBL19612, N-(3-Aminopropyl)-4-aminobutylamine, SPD, N-(3-Aminopropyl)-1,4-diamino-butane, Vmp7 antigen, NSC528399, Spermidine phosphate (salt) hexahydrate, gp130 Signal transducer, EINECS 204-689-0, N~1~-(3-azaniumylpropyl)butane-1,4-diaminium, UNII-U87FK77H25, DTXSID4036645, 1pot
- Molecular formula
- C7H19N3
- Empirical formula
- C7H19N3
- Molecular weight
- 145.25 g/mol
- Exact mass
- 145.15790
- CAS number
- 124-20-9
- PubChem CID
- 1102
- Canonical SMILES
- C(CCNCCCN)CN
- Isomeric SMILES
- C(CCNCCCN)CN
- InChI
- InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
- InChIKey
- ATHGHQPFGPMSJY-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 10
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 3
- H-bond acceptors
- 3
- Rotatable bonds
- 7
- TPSA (Ų)
- 64.1
- Formal charge
- 0
- XLogP3
- -1 PubChem
- Complexity
- 56 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
- C57.88%
- H13.19%
- N28.93%
Isotope pattern
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
- -0.34 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.07 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.12 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 145.25
- log P ≤ 5 (Crippen): -0.34
- 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
Danger
Most widely reported: 83 company reports to ECHA. Source [1].
- Corrosive
- H314Causes severe skin burns and eye damage
- H318Causes serious eye damage (81.9% of reports)
Precautionary statements: P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501
Safety data sheets on the supplier’s page: eNovation Chemicals, CATO Research Chemicals Inc., Alfa Chemistry.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · Water) · SpectraBase
- 13C NMRSpectraBase
- 1H-1H NMRHuman Metabolome Database (HMDB)
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive)
- MS-MSHuman Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive)
- LC-MSMassBank Europe (Agilent 6530 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6530 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6530 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (maXis plus UHR-ToF-MS, Bruker Daltonics · LC-ESI-QTOF · POSITIVE) · MassBank Europe (maXis plus UHR-ToF-MS, Bruker Daltonics · LC-ESI-QTOF · POSITIVE) · MassBank Europe (maXis plus UHR-ToF-MS, Bruker Daltonics · LC-ESI-QTOF · POSITIVE)
- Other MSMassBank Europe (GCMS-2010 Plus, Shimadzu · EI-B · POSITIVE) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
- FTIRSpectraBase (Bruker IFS 85 B · Film)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.