2-benzyl-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine

• ChemBase ID: 161518
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: c1c(c(cc2c1CCCN(C2)Cc1ccccc1)OC)OC
• Canonical SMILES: COc1cc2CN(CCCc2cc1OC)Cc1ccccc1
• InChI: InChI=1S/C19H23NO2/c1-21-18-11-16-9-6-10-20(13-15-7-4-3-5-8-15)14-17(16)12-19(18)22-2/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3
• InChIKey: FRXHWVJZKYQAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
• IUPAC Traditional name: 2-benzyl-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine
• Synonyms: 2,3,4,5-Tetrahydro-7,8-dimethoxy-2-(phenylmethyl)-1H-2-benzazepine; N-Benzyl-7,8-Dimethoxy-2,3,4,5-tetrahydro-2-benzazepine

Database IDs

• CAS Number: 189885-47-0
• PubChem SID: 162255653
• PubChem CID: 29973233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4098644
• LogD (pH = 7.4): 3.1646004
• Log P: 3.8082304
• Molar Refractivity: 90.0503 cm^3
• Polarizability: 34.903175 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: White Solid