2-cyclopentylazepane hydrochloride

• ChemBase ID: 165243
• Molecular Formular: C11H22ClN
• Molecular Mass: 203.75208
• Monoisotopic Mass: 203.14407739
• SMILES: Cl.C1CCCNC(C1)C1CCCC1
• Canonical SMILES: C1CCNC(CC1)C1CCCC1.Cl
• InChI: InChI=1S/C11H21N.ClH/c1-2-8-11(12-9-5-1)10-6-3-4-7-10;/h10-12H,1-9H2;1H
• InChIKey: IXWXMDLDUOYGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylazepane hydrochloride
• IUPAC Traditional name: 2-cyclopentylazepane hydrochloride
• Synonyms: 2-Cyclopentylhexahydro-1H-azepine Hydrochloride

Database IDs

• CAS Number: 1177362-74-1
• PubChem SID: 162259376
• PubChem CID: 17389627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40824783
• LogD (pH = 7.4): -0.26130515
• Log P: 2.831538
• Molar Refractivity: 52.2506 cm^3
• Polarizability: 21.091114 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988540

A 2-cycloalkyl substituted hexahydro azepine derivative.