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

• ChemBase ID: 280926
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: c1(c(cc2c(c1)CCNCC2)OCCC)OCCC
• Canonical SMILES: CCCOc1cc2CCNCCc2cc1OCCC
• InChI: InChI=1S/C16H25NO2/c1-3-9-18-15-11-13-5-7-17-8-6-14(13)12-16(15)19-10-4-2/h11-12,17H,3-10H2,1-2H3
• InChIKey: KPSRGYKBPGQDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686952
• PubChem SID: 180666457
• PubChem CID: 28820558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.086452164
• LogD (pH = 7.4): 0.8170366
• Log P: 3.3034625
• Molar Refractivity: 78.8422 cm^3
• Polarizability: 30.742989 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.778

Product Information

• Purity: 95%