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

• ChemBase ID: 236716
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2c(CNC(C1)CC)cccc2)C
• Canonical SMILES: CCC1NCc2c(N(C1)C)cccc2
• InChI: InChI=1S/C12H18N2/c1-3-11-9-14(2)12-7-5-4-6-10(12)8-13-11/h4-7,11,13H,3,8-9H2,1-2H3
• InChIKey: ODVFFHXGAPVFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369842
• PubChem SID: 164292626
• PubChem CID: 71755765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75387037
• LogD (pH = 7.4): 0.398913
• Log P: 2.407211
• Molar Refractivity: 60.7084 cm^3
• Polarizability: 23.347242 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%