6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile

C12H21N3 — CID 18417537

IUPAC6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile
SMILESN#CCCCCCNC1CCC=CCN1
InChIInChI=1S/C12H21N3/c13-9-5-1-2-6-10-14-12-8-4-3-7-11-15-12/h3,7,12,14-15H,1-2,4-6,8,10-11H2
InChIKeyPOJFUEKMIPRQHW-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.93
Rot. Bonds6

About 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile

6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile (PubChem CID 18417537) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile
PubChem CID18417537
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile
SMILESN#CCCCCCNC1CCC=CCN1
InChIInChI=1S/C12H21N3/c13-9-5-1-2-6-10-14-12-8-4-3-7-11-15-12/h3,7,12,14-15H,1-2,4-6,8,10-11H2
InChIKeyPOJFUEKMIPRQHW-UHFFFAOYSA-N
XLogP1.93
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile?
The IUPAC name of 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile (CID 18417537) is 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile.
What is the SMILES notation for 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile?
The canonical SMILES for 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile is N#CCCCCCNC1CCC=CCN1.
What is the InChIKey of 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile?
The InChIKey is POJFUEKMIPRQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c13-9-5-1-2-6-10-14-12-8-4-3-7-11-15-12/h3,7,12,14-15H,1-2,4-6,8,10-11H2.
What are the key properties of 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile?
6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile has a molecular weight of 207.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile is sourced from PubChem (CID 18417537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).