6,6-diaminohexanenitrile

C6H13N3 — CID 19597239

IUPAC6,6-diaminohexanenitrile
SMILESN#CCCCCC(N)N
InChIInChI=1S/C6H13N3/c7-5-3-1-2-4-6(8)9/h6H,1-4,8-9H2
InChIKeyJPHWOQCURLNAHY-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.31
Rot. Bonds4

About 6,6-diaminohexanenitrile

6,6-diaminohexanenitrile (PubChem CID 19597239) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 6,6-diaminohexanenitrile.

Molecular Properties

Compound Name6,6-diaminohexanenitrile
PubChem CID19597239
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name6,6-diaminohexanenitrile
SMILESN#CCCCCC(N)N
InChIInChI=1S/C6H13N3/c7-5-3-1-2-4-6(8)9/h6H,1-4,8-9H2
InChIKeyJPHWOQCURLNAHY-UHFFFAOYSA-N
XLogP0.31
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diaminohexanenitrile?
The IUPAC name of 6,6-diaminohexanenitrile (CID 19597239) is 6,6-diaminohexanenitrile.
What is the SMILES notation for 6,6-diaminohexanenitrile?
The canonical SMILES for 6,6-diaminohexanenitrile is N#CCCCCC(N)N.
What is the InChIKey of 6,6-diaminohexanenitrile?
The InChIKey is JPHWOQCURLNAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c7-5-3-1-2-4-6(8)9/h6H,1-4,8-9H2.
What are the key properties of 6,6-diaminohexanenitrile?
6,6-diaminohexanenitrile has a molecular weight of 127.19 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diaminohexanenitrile is sourced from PubChem (CID 19597239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).