1-[3-(dimethylamino)propyl]-1H-1,3-benzodiazol-5-amine trihydrochloride

• ChemBase ID: 124408
• Molecular Formular: C12H21Cl3N4
• Molecular Mass: 327.68094
• Monoisotopic Mass: 326.08317973
• SMILES: n1c2c(n(c1)CCCN(C)C)ccc(c2)N.Cl.Cl.Cl
• Canonical SMILES: CN(CCCn1cnc2c1ccc(c2)N)C.Cl.Cl.Cl
• InChI: InChI=1S/C12H18N4.3ClH/c1-15(2)6-3-7-16-9-14-11-8-10(13)4-5-12(11)16;;;/h4-5,8-9H,3,6-7,13H2,1-2H3;3*1H
• InChIKey: LNNUXPGQPSASEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-1H-1,3-benzodiazol-5-amine trihydrochloride
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-1,3-benzodiazol-5-amine trihydrochloride
• Synonyms: 1-(3-(dimethylamino)propyl)-1H-benzo[d]imidazol-5-amine trihydrochloride

Database IDs

• PubChem SID: 162218761
• PubChem CID: 51051983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5562923
• LogD (pH = 7.4): -1.6661073
• Log P: 0.73285836
• Molar Refractivity: 67.4501 cm^3
• Polarizability: 26.469728 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl