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

• ChemBase ID: 124663
• Molecular Formular: C13H21Cl2N3
• Molecular Mass: 290.23194
• Monoisotopic Mass: 289.11125305
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nc2c(n1C(C)C)cccc2.Cl.Cl
• InChI: InChI=1S/C13H19N3.2ClH/c1-10(2)16-12-7-4-3-6-11(12)15-13(16)8-5-9-14;;/h3-4,6-7,10H,5,8-9,14H2,1-2H3;2*1H
• InChIKey: BFKSMPKEHVQYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219016
• PubChem CID: 51052049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5986098
• LogD (pH = 7.4): -0.52980053
• Log P: 1.9811718
• Molar Refractivity: 66.2874 cm^3
• Polarizability: 27.12843 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl