1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

• ChemBase ID: 247398
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2c(CNCC1)cccc2)C(C)C
• Canonical SMILES: CC(N1CCNCc2c1cccc2)C
• InChI: InChI=1S/C12H18N2/c1-10(2)14-8-7-13-9-11-5-3-4-6-12(11)14/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: JLDOHVIQBNBHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: 1-isopropyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
• Synonyms: 1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Database IDs

• MDL Number: MFCD18268858
• PubChem SID: 164303308
• PubChem CID: 63100652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8661146
• LogD (pH = 7.4): 0.46719664
• Log P: 2.2414966
• Molar Refractivity: 60.933 cm^3
• Polarizability: 23.34696 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%