N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine

C21H48N4 — CID 164800746

IUPACN'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
SMILESCCCCCCCCCCCCNCCCN(CCCN)CCCN
InChIInChI=1S/C21H48N4/c1-2-3-4-5-6-7-8-9-10-11-17-24-18-14-21-25(19-12-15-22)20-13-16-23/h24H,2-23H2,1H3
InChIKeyXRLSJVIQXPZGBX-UHFFFAOYSA-N
MW356.64 g/mol
LogP3.89
Rot. Bonds21

About N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine

N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine (PubChem CID 164800746) has the molecular formula C21H48N4 and a molecular weight of 356.64 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
PubChem CID164800746
Molecular FormulaC21H48N4
Molecular Weight356.64 g/mol
Exact Mass356.39
IUPAC NameN'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
SMILESCCCCCCCCCCCCNCCCN(CCCN)CCCN
InChIInChI=1S/C21H48N4/c1-2-3-4-5-6-7-8-9-10-11-17-24-18-14-21-25(19-12-15-22)20-13-16-23/h24H,2-23H2,1H3
InChIKeyXRLSJVIQXPZGBX-UHFFFAOYSA-N
XLogP3.89
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
CID 158407936
N-(3-aminopropyl)-N'-[3-[bis[3-(decylsulfanylamino)propyl]amino]propyl]butane-1,4-diamine
CID 143592687
butan-1-amine;N-butylbutan-1-amine;N,N-dibutylbutan-1-amine
CID 160890057
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-dodecylheptane-1,7-diamine
CID 122537296
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine (CID 164800746) is N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine is CCCCCCCCCCCCNCCCN(CCCN)CCCN.
What is the InChIKey of N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine?
The InChIKey is XRLSJVIQXPZGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H48N4/c1-2-3-4-5-6-7-8-9-10-11-17-24-18-14-21-25(19-12-15-22)20-13-16-23/h24H,2-23H2,1H3.
What are the key properties of N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine?
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine has a molecular weight of 356.64 g/mol, XLogP of 3.89, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine is sourced from PubChem (CID 164800746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).