1,4-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-amine

• ChemBase ID: 246822
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c12c(CN(CCN1C)C)ccc(c2)N
• Canonical SMILES: CN1CCN(c2c(C1)ccc(c2)N)C
• InChI: InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-10(12)4-3-9(11)8-13/h3-4,7H,5-6,8,12H2,1-2H3
• InChIKey: LIDJRDIFECEBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-amine
• IUPAC Traditional name: 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-8-amine
• Synonyms: 1,4-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-amine

Database IDs

• PubChem SID: 164302732
• PubChem CID: 71758081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2728
• LogD (pH = 7.4): -0.6308725
• Log P: 1.0222355
• Molar Refractivity: 61.7607 cm^3
• Polarizability: 22.622332 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%