2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 25148
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1cccc2C)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C10H13N3/c1-7-3-2-4-8-10(7)13-9(12-8)5-6-11/h2-4H,5-6,11H2,1H3,(H,12,13)
• InChIKey: PTJNQXFUKMHXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(7-Methyl-1H-benzimidazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD09055378; MFCD06410911
• PubChem SID: 160988455
• PubChem CID: 25218853

CALCULATED PROPERTIES

• Acid pKa: 12.7969675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4368522
• LogD (pH = 7.4): -1.0291348
• Log P: 1.208873
• Molar Refractivity: 52.5095 cm^3
• Polarizability: 21.590014 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false