2-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 76980
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1c([nH]c2c1cc(c(c2)OC)OC)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)cc(c(c2)OC)OC
• InChI: InChI=1S/C11H15N3O2/c1-15-9-5-7-8(6-10(9)16-2)14-11(13-7)3-4-12/h5-6H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: VVEFQSPJSMJVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(5,6-Dimethoxy-1H-benzimidazol-2-yl)ethylamine; 2-(2-Aminoethyl)-5,6-dimethoxy-1H-benzimidazole

Database IDs

• MDL Number: MFCD09881840
• PubChem SID: 162041879
• PubChem CID: 24252554

CALCULATED PROPERTIES

• Acid pKa: 12.755616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4283125
• LogD (pH = 7.4): -1.862477
• Log P: 0.3801091
• Molar Refractivity: 60.3947 cm^3
• Polarizability: 24.804869 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant