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

• ChemBase ID: 282696
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: N1(c2c(NCC(C1)C)cccc2)Cc1ccccc1
• Canonical SMILES: CC1CNc2c(N(C1)Cc1ccccc1)cccc2
• InChI: InChI=1S/C17H20N2/c1-14-11-18-16-9-5-6-10-17(16)19(12-14)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3
• InChIKey: OYAURBRKUKRSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501934
• PubChem SID: 180668227
• PubChem CID: 54595473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.503783
• LogD (pH = 7.4): 3.644179
• Log P: 3.6462994
• Molar Refractivity: 82.6058 cm^3
• Polarizability: 30.73571 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.288

Product Information

• Purity: 95%