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

• ChemBase ID: 280925
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(c(cc2c(c1)CCNCC2)OCC)OCC
• Canonical SMILES: CCOc1cc2CCNCCc2cc1OCC
• InChI: InChI=1S/C14H21NO2/c1-3-16-13-9-11-5-7-15-8-6-12(11)10-14(13)17-4-2/h9-10,15H,3-8H2,1-2H3
• InChIKey: KIWFZPCCQMINKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686951
• PubChem SID: 180666456
• PubChem CID: 28820556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95860314
• LogD (pH = 7.4): -0.2281629
• Log P: 2.2584178
• Molar Refractivity: 69.7942 cm^3
• Polarizability: 27.055054 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%