2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)butan-1-amine

• ChemBase ID: 237582
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C(CN)CC
• Canonical SMILES: CCC(n1cnc2c1cc(C)c(c2)C)CN
• InChI: InChI=1S/C13H19N3/c1-4-11(7-14)16-8-15-12-5-9(2)10(3)6-13(12)16/h5-6,8,11H,4,7,14H2,1-3H3
• InChIKey: VYTKFOWYAXCVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)butan-1-amine
• IUPAC Traditional name: 2-(5,6-dimethyl-1,3-benzodiazol-1-yl)butan-1-amine
• Synonyms: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)butan-1-amine

Database IDs

• MDL Number: MFCD16081298
• PubChem SID: 164293492
• PubChem CID: 61697351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94339395
• LogD (pH = 7.4): 0.38787812
• Log P: 2.6521366
• Molar Refractivity: 66.8402 cm^3
• Polarizability: 27.045616 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%