5-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)pentan-1-amine

• ChemBase ID: 121188
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCCCCN
• Canonical SMILES: NCCCCCc1nc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C13H18ClN3/c1-17-12-7-6-10(14)9-11(12)16-13(17)5-3-2-4-8-15/h6-7,9H,2-5,8,15H2,1H3
• InChIKey: HYTPJUKNVMEZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)pentan-1-amine
• IUPAC Traditional name: 5-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)pentan-1-amine
• Synonyms: 5-(5-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)pentan-1-amine

Database IDs

• PubChem SID: 162215541
• PubChem CID: 50877063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7856082
• LogD (pH = 7.4): 0.085699245
• Log P: 2.700971
• Molar Refractivity: 71.1268 cm^3
• Polarizability: 28.936474 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true