2-N-dodecylbutane-1,2,4-triamine

C16H37N3 — CID 19990016

IUPAC2-N-dodecylbutane-1,2,4-triamine
SMILESCCCCCCCCCCCCNC(CN)CCN
InChIInChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(15-18)12-13-17/h16,19H,2-15,17-18H2,1H3
InChIKeyGIUXUEMQSRHRLW-UHFFFAOYSA-N
MW271.49 g/mol
LogP3.17
Rot. Bonds15

About 2-N-dodecylbutane-1,2,4-triamine

2-N-dodecylbutane-1,2,4-triamine (PubChem CID 19990016) has the molecular formula C16H37N3 and a molecular weight of 271.49 g/mol. Its IUPAC name is 2-N-dodecylbutane-1,2,4-triamine.

Molecular Properties

Compound Name2-N-dodecylbutane-1,2,4-triamine
PubChem CID19990016
Molecular FormulaC16H37N3
Molecular Weight271.49 g/mol
Exact Mass271.30
IUPAC Name2-N-dodecylbutane-1,2,4-triamine
SMILESCCCCCCCCCCCCNC(CN)CCN
InChIInChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(15-18)12-13-17/h16,19H,2-15,17-18H2,1H3
InChIKeyGIUXUEMQSRHRLW-UHFFFAOYSA-N
XLogP3.17
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-octadec-9-enylpentane-1,3-diamine
CID 154328629
3-amino-1-(hexylamino)propan-1-ol
CID 174419599
4-N-heptyl-1-N,7-N-dihexylheptane-1,4,7-triamine
CID 14837601
N-tridecylpentadecan-3-amine
CID 88820168
N-hexan-3-ylhexan-1-amine
CID 62117591
1-N'-decylethane-1,1,2-triamine
CID 57125344
6-N-hexylhexane-1,3,6-triamine
CID 87991067
(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine
CID 118235407
2-(hexylamino)pentan-1-ol
CID 155661034
N'-henicosylethane-1,2-diamine
CID 22930907
N'-docosylethane-1,2-diamine
CID 18783196
N-hexylhexan-1-amine;propan-1-amine
CID 87675299

Frequently Asked Questions

What is the IUPAC name of 2-N-dodecylbutane-1,2,4-triamine?
The IUPAC name of 2-N-dodecylbutane-1,2,4-triamine (CID 19990016) is 2-N-dodecylbutane-1,2,4-triamine.
What is the SMILES notation for 2-N-dodecylbutane-1,2,4-triamine?
The canonical SMILES for 2-N-dodecylbutane-1,2,4-triamine is CCCCCCCCCCCCNC(CN)CCN.
What is the InChIKey of 2-N-dodecylbutane-1,2,4-triamine?
The InChIKey is GIUXUEMQSRHRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(15-18)12-13-17/h16,19H,2-15,17-18H2,1H3.
What are the key properties of 2-N-dodecylbutane-1,2,4-triamine?
2-N-dodecylbutane-1,2,4-triamine has a molecular weight of 271.49 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-dodecylbutane-1,2,4-triamine is sourced from PubChem (CID 19990016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).