2-methyl-3-(2-methyl-1H-imidazol-1-yl)propan-1-amine hydrochloride

• ChemBase ID: 260057
• Molecular Formular: C8H16ClN3
• Molecular Mass: 189.68574
• Monoisotopic Mass: 189.10327521
• SMILES: n1(c(ncc1)C)CC(CN)C.Cl
• Canonical SMILES: CC(CN)Cn1ccnc1C.Cl
• InChI: InChI=1S/C8H15N3.ClH/c1-7(5-9)6-11-4-3-10-8(11)2;/h3-4,7H,5-6,9H2,1-2H3;1H
• InChIKey: HRLMNXQQODVVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-methyl-1H-imidazol-1-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine hydrochloride
• Synonyms: 2-methyl-3-(2-methyl-1H-imidazol-1-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12197105
• PubChem SID: 164315967
• PubChem CID: 45791485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.095068
• LogD (pH = 7.4): -2.9791362
• Log P: -0.05618392
• Molar Refractivity: 45.5818 cm^3
• Polarizability: 17.71749 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.22

Product Information

• Purity: 95%