2-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 55878
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1C(C)C)cccc2.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-9(2)15-11-6-4-3-5-10(11)14-12(15)7-8-13;;/h3-6,9H,7-8,13H2,1-2H3;2*1H
• InChIKey: SRWYVGXIYYPNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-isopropyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: [2-(1-Isopropyl-1H-benzimidazol-2-yl)ethyl]amine dihydrochloride; 2-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride; 2-(1-isopropyl-1H-benzo[d]imidazol-2-yl)ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD19103654
• PubChem SID: 162060641
• PubChem CID: 54593427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5424458
• LogD (pH = 7.4): -0.49981502
• Log P: 1.6925107
• Molar Refractivity: 61.5324 cm^3
• Polarizability: 25.281227 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: 2 HCl