1-propyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 31702
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c2c(n(c1)CCC)ccc(c2)N
• Canonical SMILES: CCCn1cnc2c1ccc(c2)N
• InChI: InChI=1S/C10H13N3/c1-2-5-13-7-12-9-6-8(11)3-4-10(9)13/h3-4,6-7H,2,5,11H2,1H3
• InChIKey: ZGJUWPDHPVBCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-propyl-1,3-benzodiazol-5-amine
• Synonyms: 1-Propyl-1H-benzoimidazol-5-ylamine; 1-propyl-1H-benzimidazol-5-amine

Database IDs

• CAS Number: 177843-27-5
• MDL Number: MFCD08688837
• PubChem SID: 160995009
• PubChem CID: 18379888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66011214
• LogD (pH = 7.4): 1.3754166
• Log P: 1.5335845
• Molar Refractivity: 53.8382 cm^3
• Polarizability: 21.257835 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false