(1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 18257
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c(n(c2c1cccc2)CC)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c(n1CC)cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-2-13-9-6-4-3-5-8(9)12-10(13)7-11;;/h3-6H,2,7,11H2,1H3;2*1H
• InChIKey: VEMPFUHFXAPWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-ethyl-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: C-(1-Ethyl-1H-benzoimidazol-2-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD06687782
• PubChem SID: 160981564
• PubChem CID: 16248217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4197339
• LogD (pH = 7.4): 0.2692012
• Log P: 1.0389229
• Molar Refractivity: 52.4142 cm^3
• Polarizability: 21.66976 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false