N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine

C13H31N3 — CID 10955355

IUPACN'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
SMILESCCCCCCN(CCCN)CCCCN
InChIInChI=1S/C13H31N3/c1-2-3-4-6-11-16(13-8-10-15)12-7-5-9-14/h2-15H2,1H3
InChIKeyBTYMIDOZIKWFHZ-UHFFFAOYSA-N
MW229.41 g/mol
LogP1.96
Rot. Bonds12

About N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine

N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine (PubChem CID 10955355) has the molecular formula C13H31N3 and a molecular weight of 229.41 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
PubChem CID10955355
Molecular FormulaC13H31N3
Molecular Weight229.41 g/mol
Exact Mass229.25
IUPAC NameN'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
SMILESCCCCCCN(CCCN)CCCCN
InChIInChI=1S/C13H31N3/c1-2-3-4-6-11-16(13-8-10-15)12-7-5-9-14/h2-15H2,1H3
InChIKeyBTYMIDOZIKWFHZ-UHFFFAOYSA-N
XLogP1.96
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
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,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine (CID 10955355) is N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine is CCCCCCN(CCCN)CCCCN.
What is the InChIKey of N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine?
The InChIKey is BTYMIDOZIKWFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3/c1-2-3-4-6-11-16(13-8-10-15)12-7-5-9-14/h2-15H2,1H3.
What are the key properties of N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine?
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine has a molecular weight of 229.41 g/mol, XLogP of 1.96, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine is sourced from PubChem (CID 10955355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).