3-[(5-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol

• ChemBase ID: 16437
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: n1c([nH]c2c1cc(cc2)C)NCCCO
• Canonical SMILES: OCCCNc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H15N3O/c1-8-3-4-9-10(7-8)14-11(13-9)12-5-2-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)
• InChIKey: QJZMLNRFAVEYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(5-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
• Synonyms: 3-[(5-methyl-1H-benzimidazol-2-yl)amino]propan-1-ol; 3-(5-Methyl-1H-benzoimidazol-2-ylamino)-propan-1-ol

Database IDs

• CAS Number: 302812-86-8
• MDL Number: MFCD20502985; MFCD00967561
• PubChem SID: 160979744
• PubChem CID: 2053602

CALCULATED PROPERTIES

• Acid pKa: 12.697901
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.010789722
• LogD (pH = 7.4): 1.0118086
• Log P: 1.2998112
• Molar Refractivity: 60.8345 cm^3
• Polarizability: 23.689217 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false