3-[(1-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol

• ChemBase ID: 261791
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(nc2c(n1C)cccc2)NCCCO
• Canonical SMILES: OCCCNc1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H15N3O/c1-14-10-6-3-2-5-9(10)13-11(14)12-7-4-8-15/h2-3,5-6,15H,4,7-8H2,1H3,(H,12,13)
• InChIKey: YXGXLUSVOJZCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(1-methyl-1,3-benzodiazol-2-yl)amino]propan-1-ol
• Synonyms: 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD05739208
• PubChem SID: 164317701
• PubChem CID: 2952410

CALCULATED PROPERTIES

• Acid pKa: 15.933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08768282
• LogD (pH = 7.4): 0.9102636
• Log P: 1.0100659
• Molar Refractivity: 60.69 cm^3
• Polarizability: 23.687885 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%