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

• ChemBase ID: 271827
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c(n(c2c1cc(cc2)C)C)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1C)ccc(c2)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-8-3-4-10-9(7-8)13-11(5-6-12)14(10)2;;/h3-4,7H,5-6,12H2,1-2H3;2*1H
• InChIKey: DAFAKTQYEPWGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1,5-dimethyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(1,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18089435
• PubChem SID: 164327737
• PubChem CID: 50988364

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

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%