5-methyl-2-phenylazepane hydrochloride

• ChemBase ID: 169706
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: c1(ccccc1)C1CCC(CCN1)C.Cl
• Canonical SMILES: CC1CCNC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-11-7-8-13(14-10-9-11)12-5-3-2-4-6-12;/h2-6,11,13-14H,7-10H2,1H3;1H
• InChIKey: XQYPKHDEJKBQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenylazepane hydrochloride
• IUPAC Traditional name: 5-methyl-2-phenylazepane hydrochloride
• Synonyms: Hexahydro-5-methyl-2-phenyl-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162263838
• PubChem CID: 71317112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.048326205
• LogD (pH = 7.4): 0.6132659
• Log P: 3.1733155
• Molar Refractivity: 60.2678 cm^3
• Polarizability: 24.08472 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294080

A 2,5-disubstituted hexahydro azepine derivative.