2-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

• ChemBase ID: 241210
• Molecular Formular: C17H20ClN
• Molecular Mass: 273.8004
• Monoisotopic Mass: 273.12842733
• SMILES: C1(c2c(CCNC1C)cccc2)c1ccccc1.Cl
• Canonical SMILES: CC1NCCc2c(C1c1ccccc1)cccc2.Cl
• InChI: InChI=1S/C17H19N.ClH/c1-13-17(15-8-3-2-4-9-15)16-10-6-5-7-14(16)11-12-18-13;/h2-10,13,17-18H,11-12H2,1H3;1H
• InChIKey: RZAMOVDBAKXUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• IUPAC Traditional name: 2-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• Synonyms: 2-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

Database IDs

• MDL Number: MFCD22421831
• PubChem SID: 164297120
• PubChem CID: 71756731

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5479682
• LogD (pH = 7.4): 1.1006778
• Log P: 3.7754962
• Molar Refractivity: 76.356 cm^3
• Polarizability: 29.86974 Å^3
• Polar Surface Area: 12.03 Å^2

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 4.081

Product Information

• Purity: 95%