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

• ChemBase ID: 34816
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c1(nc2c(n1CCCC)cccc2)N
• Canonical SMILES: CCCCn1c(N)nc2c1cccc2
• InChI: InChI=1S/C11H15N3/c1-2-3-8-14-10-7-5-4-6-9(10)13-11(14)12/h4-7H,2-3,8H2,1H3,(H2,12,13)
• InChIKey: BPFMGSARUNSBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91337-45-0
• MDL Number: MFCD00159973
• PubChem SID: 160998123
• PubChem CID: 2772288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2711012
• LogD (pH = 7.4): 2.0675366
• Log P: 2.662403
• Molar Refractivity: 57.9125 cm^3
• Polarizability: 23.1049 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false