5-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]pentan-1-amine dihydrochloride

• ChemBase ID: 124662
• Molecular Formular: C15H25Cl2N3
• Molecular Mass: 318.2851
• Monoisotopic Mass: 317.14255318
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CCCCCN.Cl.Cl
• Canonical SMILES: NCCCCCc1nc2c(n1C(C)C)cccc2.Cl.Cl
• InChI: InChI=1S/C15H23N3.2ClH/c1-12(2)18-14-9-6-5-8-13(14)17-15(18)10-4-3-7-11-16;;/h5-6,8-9,12H,3-4,7,10-11,16H2,1-2H3;2*1H
• InChIKey: WRTPKNQLJNLIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219015
• PubChem CID: 51052048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7232559
• LogD (pH = 7.4): 0.24987625
• Log P: 2.870309
• Molar Refractivity: 75.4894 cm^3
• Polarizability: 30.822512 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl