(1H-1,3-benzodiazol-1-ylmethyl)diethylamine

• ChemBase ID: 80306
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1(cnc2ccccc12)CN(CC)CC
• Canonical SMILES: CCN(Cn1cnc2c1cccc2)CC
• InChI: InChI=1S/C12H17N3/c1-3-14(4-2)10-15-9-13-11-7-5-6-8-12(11)15/h5-9H,3-4,10H2,1-2H3
• InChIKey: AKDMRCSMKPFUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-1-ylmethyl)diethylamine
• IUPAC Traditional name: (1,3-benzodiazol-1-ylmethyl)diethylamine
• Synonyms: N-(1H-benzo[d]imidazol-1-ylmethyl)-N,N-diethylamine

Database IDs

• MDL Number: MFCD01312151
• PubChem SID: 162067426
• PubChem CID: 2776000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0973847
• LogD (pH = 7.4): 0.3281021
• Log P: 2.3255415
• Molar Refractivity: 62.191 cm^3
• Polarizability: 25.44985 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true