3-(5-methyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride

• ChemBase ID: 241303
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1(c(cnc1)C)CCCN.Cl.Cl
• Canonical SMILES: NCCCn1cncc1C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-7-5-9-6-10(7)4-2-3-8;;/h5-6H,2-4,8H2,1H3;2*1H
• InChIKey: FSEZJBQVBOCXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(5-methylimidazol-1-yl)propan-1-amine dihydrochloride
• Synonyms: 3-(5-methyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22421849
• PubChem SID: 164297213
• PubChem CID: 71756755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0571404
• LogD (pH = 7.4): -3.3058136
• Log P: -0.4590109
• Molar Refractivity: 41.8744 cm^3
• Polarizability: 15.874254 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.178

Product Information

• Purity: 95%