1-benzyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

• ChemBase ID: 277370
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(c2c(NCCC1)cccc2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCCNc2c1cccc2
• InChI: InChI=1S/C16H18N2/c1-2-7-14(8-3-1)13-18-12-6-11-17-15-9-4-5-10-16(15)18/h1-5,7-10,17H,6,11-13H2
• InChIKey: YUBSXLDZMXWICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 1-benzyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
• Synonyms: 1-benzyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Database IDs

• MDL Number: MFCD19686429
• PubChem SID: 164333280
• PubChem CID: 53621388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0355127
• LogD (pH = 7.4): 3.1650457
• Log P: 3.1669757
• Molar Refractivity: 78.1894 cm^3
• Polarizability: 28.888914 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%