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

• ChemBase ID: 25118
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c1(nc2c(n1CC)cccc2)CCN
• Canonical SMILES: NCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C11H15N3/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7-8,12H2,1H3
• InChIKey: OUZBQYGEPNWECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910395-61-8
• MDL Number: MFCD08449808
• PubChem SID: 160988425
• PubChem CID: 24252551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9688423
• LogD (pH = 7.4): -0.91823024
• Log P: 1.2759356
• Molar Refractivity: 57.1136 cm^3
• Polarizability: 23.434326 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false