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

• ChemBase ID: 125042
• Molecular Formular: C14H23Cl2N3
• Molecular Mass: 304.25852
• Monoisotopic Mass: 303.12690311
• SMILES: n1(c(nc2c1cccc2)CCCN)CC(C)C.Cl.Cl
• Canonical SMILES: NCCCc1nc2c(n1CC(C)C)cccc2.Cl.Cl
• InChI: InChI=1S/C14H21N3.2ClH/c1-11(2)10-17-13-7-4-3-6-12(13)16-14(17)8-5-9-15;;/h3-4,6-7,11H,5,8-10,15H2,1-2H3;2*1H
• InChIKey: CMINQPIPHSLESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219395
• PubChem CID: 56723845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1408623
• LogD (pH = 7.4): -0.059610903
• Log P: 2.4520922
• Molar Refractivity: 70.8642 cm^3
• Polarizability: 28.975573 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl