N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine

C36H82N6 — CID 159685890

IUPACN'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCN(CCCN)CCCN.CCCCCCCCCCCCN(CCCN)CCCN
InChIInChI=1S/2C18H41N3/c2*1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2*2-20H2,1H3
InChIKeyMVUDSNSJEGMPCA-UHFFFAOYSA-N
MW599.09 g/mol
LogP7.81
Rot. Bonds34

About N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine

N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine (PubChem CID 159685890) has the molecular formula C36H82N6 and a molecular weight of 599.09 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
PubChem CID159685890
Molecular FormulaC36H82N6
Molecular Weight599.09 g/mol
Exact Mass598.66
IUPAC NameN'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCN(CCCN)CCCN.CCCCCCCCCCCCN(CCCN)CCCN
InChIInChI=1S/2C18H41N3/c2*1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2*2-20H2,1H3
InChIKeyMVUDSNSJEGMPCA-UHFFFAOYSA-N
XLogP7.81
TPSA110.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
CID 10955355
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
N',N'-dibutylpropane-1,3-diamine;ethane
CID 170746351
N',N'-diethylpropane-1,3-diamine;docosane
CID 174486105
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine (CID 159685890) is N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine is CCCCCCCCCCCCN(CCCN)CCCN.CCCCCCCCCCCCN(CCCN)CCCN.
What is the InChIKey of N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine?
The InChIKey is MVUDSNSJEGMPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H41N3/c2*1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2*2-20H2,1H3.
What are the key properties of N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine?
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine has a molecular weight of 599.09 g/mol, XLogP of 7.81, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine is sourced from PubChem (CID 159685890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).