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

• ChemBase ID: 121189
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCN
• Canonical SMILES: NCCc1nc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C10H12ClN3/c1-14-9-3-2-7(11)6-8(9)13-10(14)4-5-12/h2-3,6H,4-5,12H2,1H3
• InChIKey: LYBSBRJIPSAKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(5-chloro-1-methyl-1H-benzo[d]imidazol-2-yl)ethanamine

Database IDs

• PubChem SID: 162215542
• PubChem CID: 24253233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6507865
• LogD (pH = 7.4): -0.67128855
• Log P: 1.5231724
• Molar Refractivity: 57.1698 cm^3
• Polarizability: 23.402473 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true