1,3-bis(1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 28154
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: n1c([nH]c2c1cccc2)C(CCc1nc2c([nH]1)cccc2)N
• Canonical SMILES: NC(c1nc2c([nH]1)cccc2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5/c18-11(17-21-14-7-3-4-8-15(14)22-17)9-10-16-19-12-5-1-2-6-13(12)20-16/h1-8,11H,9-10,18H2,(H,19,20)(H,21,22)
• InChIKey: QTRWITHPFNVZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 1,3-bis(1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 1,3-Bis(1H-benzimidazol-2-yl)propan-1-amine

Database IDs

• MDL Number: MFCD00483396
• PubChem SID: 160991461
• PubChem CID: 2772763

CALCULATED PROPERTIES

• Acid pKa: 11.379816
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0539558
• LogD (pH = 7.4): 1.2255603
• Log P: 2.2799668
• Molar Refractivity: 84.8187 cm^3
• Polarizability: 35.62673 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds