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

• ChemBase ID: 260497
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2c(NCC(C1)C)cccc2)C
• Canonical SMILES: CC1CNc2c(N(C1)C)cccc2
• InChI: InChI=1S/C11H16N2/c1-9-7-12-10-5-3-4-6-11(10)13(2)8-9/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: SATJOESZGFCXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441502
• PubChem SID: 164316407
• PubChem CID: 54592446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6882342
• LogD (pH = 7.4): 1.9179481
• Log P: 1.9218261
• Molar Refractivity: 57.9932 cm^3
• Polarizability: 21.10428 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%