2-(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 76984
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: n1c(n(c2c1cc(cc2)OC)C)CCN
• Canonical SMILES: NCCc1nc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C11H15N3O/c1-14-10-4-3-8(15-2)7-9(10)13-11(14)5-6-12/h3-4,7H,5-6,12H2,1-2H3
• InChIKey: FEHMMHHWZQRIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881834
• PubChem SID: 162041883
• PubChem CID: 24252547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.73814
• LogD (pH = 7.4): -1.4478167
• Log P: 0.76145643
• Molar Refractivity: 58.8282 cm^3
• Polarizability: 24.065153 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant