2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine

C24H53N3 — CID 88840012

IUPAC2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCNCC(C)NCCCN
InChIInChI=1S/C24H53N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-23-24(2)27-22-19-20-25/h24,26-27H,3-23,25H2,1-2H3
InChIKeyDVHXFLYLKZOGIK-UHFFFAOYSA-N
MW383.71 g/mol
LogP6.16
Rot. Bonds23

About 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine

2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine (PubChem CID 88840012) has the molecular formula C24H53N3 and a molecular weight of 383.71 g/mol. Its IUPAC name is 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine
PubChem CID88840012
Molecular FormulaC24H53N3
Molecular Weight383.71 g/mol
Exact Mass383.42
IUPAC Name2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCNCC(C)NCCCN
InChIInChI=1S/C24H53N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-23-24(2)27-22-19-20-25/h24,26-27H,3-23,25H2,1-2H3
InChIKeyDVHXFLYLKZOGIK-UHFFFAOYSA-N
XLogP6.16
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.71
LogP ≤ 56.16
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

1-N,2-N-dioctylpropane-1,2-diamine
CID 139931025
3-[1-(tetradecylamino)propan-2-ylamino]propan-1-ol
CID 139697693
1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18792189
1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18794953
N'-dodecan-2-ylpentane-1,5-diamine
CID 175187271
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
N'-dodecylheptane-1,7-diamine
CID 122537296
N'-pentyltridecane-1,13-diamine
CID 174397381
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N-butan-2-yldodecan-1-amine
CID 63489622

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine?
The IUPAC name of 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine (CID 88840012) is 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine?
The canonical SMILES for 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine is CCCCCCCCCCCCCCCCCCNCC(C)NCCCN.
What is the InChIKey of 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine?
The InChIKey is DVHXFLYLKZOGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-23-24(2)27-22-19-20-25/h24,26-27H,3-23,25H2,1-2H3.
What are the key properties of 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine?
2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine has a molecular weight of 383.71 g/mol, XLogP of 6.16, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine is sourced from PubChem (CID 88840012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).