3-(1H-imidazol-1-yl)-2-methylpropan-1-amine dihydrochloride

• ChemBase ID: 259646
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1cn(cc1)CC(CN)C.Cl.Cl
• Canonical SMILES: NCC(Cn1cncc1)C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-7(4-8)5-10-3-2-9-6-10;;/h2-3,6-7H,4-5,8H2,1H3;2*1H
• InChIKey: WCLXBQLXHWTJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-2-methylpropan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(imidazol-1-yl)-2-methylpropan-1-amine dihydrochloride
• Synonyms: 3-(1H-imidazol-1-yl)-2-methylpropan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD11858114
• PubChem SID: 164315556
• PubChem CID: 42960577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7381048
• LogD (pH = 7.4): -2.9264174
• Log P: -0.17924865
• Molar Refractivity: 41.1411 cm^3
• Polarizability: 15.95253 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%