2-ethylazepane hydrochloride

• ChemBase ID: 169918
• Molecular Formular: C8H18ClN
• Molecular Mass: 163.68822
• Monoisotopic Mass: 163.11277726
• SMILES: C1CCC(NCC1)CC.Cl
• Canonical SMILES: CCC1CCCCCN1.Cl
• InChI: InChI=1S/C8H17N.ClH/c1-2-8-6-4-3-5-7-9-8;/h8-9H,2-7H2,1H3;1H
• InChIKey: ROWOZHUNJYTAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylazepane hydrochloride
• IUPAC Traditional name: 2-ethylazepane hydrochloride
• Synonyms: Hexahydro-2-ethyl-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162264050
• PubChem CID: 71317225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1976565
• LogD (pH = 7.4): -0.9996543
• Log P: 2.0411537
• Molar Refractivity: 40.3792 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H293965

A 2-substituted hexahydro azepine.