N,N'-diheptylhexane-1,6-diamine

C20H44N2 — CID 3028571

IUPACN,N'-diheptylhexane-1,6-diamine
SMILESCCCCCCCNCCCCCCNCCCCCCC
InChIInChI=1S/C20H44N2/c1-3-5-7-9-13-17-21-19-15-11-12-16-20-22-18-14-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyHOUIZKQFQBFNTA-UHFFFAOYSA-N
MW312.59 g/mol
LogP5.67
Rot. Bonds19

About N,N'-diheptylhexane-1,6-diamine

N,N'-diheptylhexane-1,6-diamine (PubChem CID 3028571) has the molecular formula C20H44N2 and a molecular weight of 312.59 g/mol. Its IUPAC name is N,N'-diheptylhexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-diheptylhexane-1,6-diamine
PubChem CID3028571
Molecular FormulaC20H44N2
Molecular Weight312.59 g/mol
Exact Mass312.35
IUPAC NameN,N'-diheptylhexane-1,6-diamine
SMILESCCCCCCCNCCCCCCNCCCCCCC
InChIInChI=1S/C20H44N2/c1-3-5-7-9-13-17-21-19-15-11-12-16-20-22-18-14-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyHOUIZKQFQBFNTA-UHFFFAOYSA-N
XLogP5.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
methane;N-octyloctan-1-amine
CID 87294693
N-butyltetradecan-1-amine
CID 3548872
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847
N-hexylhexan-1-amine;methanamine
CID 22649908
N-hexylhexan-1-amine;N-methylmethanamine
CID 157403903

Frequently Asked Questions

What is the IUPAC name of N,N'-diheptylhexane-1,6-diamine?
The IUPAC name of N,N'-diheptylhexane-1,6-diamine (CID 3028571) is N,N'-diheptylhexane-1,6-diamine.
What is the SMILES notation for N,N'-diheptylhexane-1,6-diamine?
The canonical SMILES for N,N'-diheptylhexane-1,6-diamine is CCCCCCCNCCCCCCNCCCCCCC.
What is the InChIKey of N,N'-diheptylhexane-1,6-diamine?
The InChIKey is HOUIZKQFQBFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N2/c1-3-5-7-9-13-17-21-19-15-11-12-16-20-22-18-14-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of N,N'-diheptylhexane-1,6-diamine?
N,N'-diheptylhexane-1,6-diamine has a molecular weight of 312.59 g/mol, XLogP of 5.67, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diheptylhexane-1,6-diamine is sourced from PubChem (CID 3028571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).