(2-aminoethyl)bis(1H-1,3-benzodiazol-2-ylmethyl)amine hydrochloride

• ChemBase ID: 25019
• Molecular Formular: C18H21ClN6
• Molecular Mass: 356.85254
• Monoisotopic Mass: 356.15162238
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1nc2c([nH]1)cccc2)CCN.Cl
• Canonical SMILES: NCCN(Cc1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C18H20N6.ClH/c19-9-10-24(11-17-20-13-5-1-2-6-14(13)21-17)12-18-22-15-7-3-4-8-16(15)23-18;/h1-8H,9-12,19H2,(H,20,21)(H,22,23);1H
• InChIKey: AJGMMMWODBYFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)bis(1H-1,3-benzodiazol-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: (2-aminoethyl)bis(1H-1,3-benzodiazol-2-ylmethyl)amine hydrochloride
• Synonyms: N,N-Bis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine hydrochloride

Database IDs

• MDL Number: MFCD09971854
• PubChem SID: 160988326
• PubChem CID: 56773401

CALCULATED PROPERTIES

• Acid pKa: 11.1840515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6700991
• LogD (pH = 7.4): -0.38119912
• Log P: 1.5609812
• Molar Refractivity: 93.6381 cm^3
• Polarizability: 39.071102 Å^3
• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false