3,3,5-trimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine

• ChemBase ID: 311822
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1C(CC(c2c(C1)cccc2)C)(C)C
• Canonical SMILES: CC1CC(C)(C)NCc2c1cccc2
• InChI: InChI=1S/C13H19N/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11/h4-7,10,14H,8-9H2,1-3H3
• InChIKey: DVSDFKWNHPZIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02925034

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21829294
• LogD (pH = 7.4): 0.491135
• Log P: 3.0002227
• Molar Refractivity: 60.8222 cm^3
• Polarizability: 24.001532 Å^3
• Polar Surface Area: 12.03 Å^2