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

• ChemBase ID: 76986
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c(n(c2c1cc(cc2)C)C)CCN
• Canonical SMILES: NCCc1nc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C11H15N3/c1-8-3-4-10-9(7-8)13-11(5-6-12)14(10)2/h3-4,7H,5-6,12H2,1-2H3
• InChIKey: FXMDYAUMFAPUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881835
• PubChem SID: 162041885
• PubChem CID: 24252548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0459104
• LogD (pH = 7.4): -0.77358437
• Log P: 1.4325491
• Molar Refractivity: 57.4062 cm^3
• Polarizability: 23.35086 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant