5-aminohexanenitrile

C6H12N2 — CID 29023

IUPAC5-aminohexanenitrile
SMILESCC(N)CCCC#N
InChIInChI=1S/C6H12N2/c1-6(8)4-2-3-5-7/h6H,2-4,8H2,1H3
InChIKeyHTXLVBCGHGHRHL-UHFFFAOYSA-N
MW112.18 g/mol
LogP1.03
Rot. Bonds3

About 5-aminohexanenitrile

5-aminohexanenitrile (PubChem CID 29023) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 5-aminohexanenitrile.

Molecular Properties

Compound Name5-aminohexanenitrile
PubChem CID29023
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name5-aminohexanenitrile
SMILESCC(N)CCCC#N
InChIInChI=1S/C6H12N2/c1-6(8)4-2-3-5-7/h6H,2-4,8H2,1H3
InChIKeyHTXLVBCGHGHRHL-UHFFFAOYSA-N
XLogP1.03
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Aminohexanenitrile
CID 17079
Heptanenitrile, 7-amino-
CID 31676
3-Aminopentanenitrile
CID 93451
Butyronitrile, 3-amino-
CID 123366
3-Aminopentanenitrile, (3R)-
CID 9898804
5-Aminopentanenitrile
CID 13512620
2-Aminopentanenitrile
CID 10171288
Octanenitrile, 2-amino-
CID 112682
2-Aminopentanenitrile hydrochloride
CID 12745215
2-Aminobutanenitrile
CID 419293
2-Aminopentanedinitrile
CID 13492441
2-Aminohexanenitrile
CID 13760528

Frequently Asked Questions

What is the IUPAC name of 5-aminohexanenitrile?
The IUPAC name of 5-aminohexanenitrile (CID 29023) is 5-aminohexanenitrile.
What is the SMILES notation for 5-aminohexanenitrile?
The canonical SMILES for 5-aminohexanenitrile is CC(N)CCCC#N.
What is the InChIKey of 5-aminohexanenitrile?
The InChIKey is HTXLVBCGHGHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6(8)4-2-3-5-7/h6H,2-4,8H2,1H3.
What are the key properties of 5-aminohexanenitrile?
5-aminohexanenitrile has a molecular weight of 112.18 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminohexanenitrile is sourced from PubChem (CID 29023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).