3-[2-(4-aminophenyl)ethyl]-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol

• ChemBase ID: 125866
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: CC1N(CCc2ccc(N)cc2)CCc2c(C1)cc(cc2)O
• Canonical SMILES: Nc1ccc(cc1)CCN1CCc2c(CC1C)cc(cc2)O
• InChI: InChI=1S/C19H24N2O/c1-14-12-17-13-19(22)7-4-16(17)9-11-21(14)10-8-15-2-5-18(20)6-3-15/h2-7,13-14,22H,8-12,20H2,1H3
• InChIKey: GPMWCDGLCHGTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-aminophenyl)ethyl]-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
• IUPAC Traditional name: 3-[2-(4-aminophenyl)ethyl]-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
• Synonyms: Anilopam

Database IDs

• CAS Number: 53716-46-4
• PubChem SID: 162220211
• PubChem CID: 166550; 71308152
• Chemspider ID: 145753
• Wikipedia Title: Anilopam

CALCULATED PROPERTIES

• Acid pKa: 7.582548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30620968
• LogD (pH = 7.4): 1.718061
• Log P: 2.1123884
• Molar Refractivity: 93.133 cm^3
• Polarizability: 35.150906 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated