2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride

C12H17ClN2 — CID 70346118

IUPAC2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride
SMILESCl.[H]/N=C1\CCCCC1C1=CC=CC=CN1
InChIInChI=1S/C12H16N2.ClH/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12;/h1-2,5,8-10,13-14H,3-4,6-7H2;1H/b13-11+;
InChIKeyRWJNTWPNDJSETG-BNSHTTSQSA-N
MW224.74 g/mol
LogP3.18
Rot. Bonds1

About 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride

2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride (PubChem CID 70346118) has the molecular formula C12H17ClN2 and a molecular weight of 224.74 g/mol. Its IUPAC name is 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride.

Molecular Properties

Compound Name2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride
PubChem CID70346118
Molecular FormulaC12H17ClN2
Molecular Weight224.74 g/mol
Exact Mass224.11
IUPAC Name2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride
SMILESCl.[H]/N=C1\CCCCC1C1=CC=CC=CN1
InChIInChI=1S/C12H16N2.ClH/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12;/h1-2,5,8-10,13-14H,3-4,6-7H2;1H/b13-11+;
InChIKeyRWJNTWPNDJSETG-BNSHTTSQSA-N
XLogP3.18
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.74
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride?
The IUPAC name of 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride (CID 70346118) is 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride.
What is the SMILES notation for 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride?
The canonical SMILES for 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride is Cl.[H]/N=C1\CCCCC1C1=CC=CC=CN1.
What is the InChIKey of 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride?
The InChIKey is RWJNTWPNDJSETG-BNSHTTSQSA-N. The full InChI is InChI=1S/C12H16N2.ClH/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12;/h1-2,5,8-10,13-14H,3-4,6-7H2;1H/b13-11+;.
What are the key properties of 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride?
2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride has a molecular weight of 224.74 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-2-yl)cyclohexan-1-imine;hydrochloride is sourced from PubChem (CID 70346118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).