1-methyl-2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-5-amine trihydrochloride

• ChemBase ID: 31070
• Molecular Formular: C14H23Cl3N4
• Molecular Mass: 353.71822
• Monoisotopic Mass: 352.0988298
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN1CCCCC1.Cl.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)CN1CCCCC1.Cl.Cl.Cl
• InChI: InChI=1S/C14H20N4.3ClH/c1-17-13-6-5-11(15)9-12(13)16-14(17)10-18-7-3-2-4-8-18;;;/h5-6,9H,2-4,7-8,10,15H2,1H3;3*1H
• InChIKey: BMUHIYVDHSOYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-5-amine trihydrochloride
• IUPAC Traditional name: 1-methyl-2-(piperidin-1-ylmethyl)-1,3-benzodiazol-5-amine trihydrochloride
• Synonyms: 1-Methyl-2-piperidin-1-ylmethyl-1H-benzoimidazol-5-ylamine trihydrochloride

Database IDs

• MDL Number: MFCD07161693
• PubChem SID: 160994377
• PubChem CID: 17325391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62452126
• LogD (pH = 7.4): 1.0160155
• Log P: 1.5191835
• Molar Refractivity: 74.5773 cm^3
• Polarizability: 29.420315 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false