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

• ChemBase ID: 244699
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c12c(cc(c(c1)OC)OC)C(NCC(C2)C)C
• Canonical SMILES: COc1cc2CC(C)CNC(c2cc1OC)C
• InChI: InChI=1S/C14H21NO2/c1-9-5-11-6-13(16-3)14(17-4)7-12(11)10(2)15-8-9/h6-7,9-10,15H,5,8H2,1-4H3
• InChIKey: JJNWWBVSBLQJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
• IUPAC Traditional name: 7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
• Synonyms: 7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine

Database IDs

• MDL Number: MFCD20100313
• PubChem SID: 164300609
• PubChem CID: 64687986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72350556
• LogD (pH = 7.4): 0.13728571
• Log P: 2.4822571
• Molar Refractivity: 69.0334 cm^3
• Polarizability: 27.131178 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.7

Product Information

• Purity: 95%