1-(2-methylpropyl)-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 266110
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: c1(n(ccn1)CC(C)C)N.Cl
• Canonical SMILES: CC(Cn1ccnc1N)C.Cl
• InChI: InChI=1S/C7H13N3.ClH/c1-6(2)5-10-4-3-9-7(10)8;/h3-4,6H,5H2,1-2H3,(H2,8,9);1H
• InChIKey: VSIMGRCYCOVMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: 1-(2-methylpropyl)imidazol-2-amine hydrochloride
• Synonyms: 1-(2-methylpropyl)-1H-imidazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD15209589
• PubChem SID: 164322020
• PubChem CID: 47002591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.104967
• LogD (pH = 7.4): 0.17945695
• Log P: 1.1780791
• Molar Refractivity: 41.8274 cm^3
• Polarizability: 15.563984 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%