2-butyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 259268
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c2c([nH]c1CCCC)ccc(c2)N
• Canonical SMILES: CCCCc1nc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C11H15N3/c1-2-3-4-11-13-9-6-5-8(12)7-10(9)14-11/h5-7H,2-4,12H2,1H3,(H,13,14)
• InChIKey: QWQYWLVNKZCGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-butyl-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-butyl-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD09931158
• PubChem SID: 164315178
• PubChem CID: 23301932

CALCULATED PROPERTIES

• Acid pKa: 13.500626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78123564
• LogD (pH = 7.4): 1.7107539
• Log P: 2.143316
• Molar Refractivity: 57.9385 cm^3
• Polarizability: 23.105618 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%