(1-propyl-1H-imidazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 55654
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: c1(n(ccn1)CCC)CN.Cl.Cl
• Canonical SMILES: CCCn1ccnc1CN.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-2-4-10-5-3-9-7(10)6-8;;/h3,5H,2,4,6,8H2,1H3;2*1H
• InChIKey: MRGRIYFLALRPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propyl-1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-propylimidazol-2-yl)methanamine dihydrochloride
• Synonyms: [(1-Propyl-1H-imidazol-2-yl)methyl]amine dihydrochloride

Database IDs

• CAS Number: 886498-05-1
• MDL Number: MFCD08704460
• PubChem SID: 162060417
• PubChem CID: 54758996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.279371
• LogD (pH = 7.4): -0.63405764
• Log P: 0.15671709
• Molar Refractivity: 40.9825 cm^3
• Polarizability: 15.949977 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false