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

• ChemBase ID: 55744
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1(c(ncc1)CCCN)C.Cl.Cl
• Canonical SMILES: NCCCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-10-6-5-9-7(10)3-2-4-8;;/h5-6H,2-4,8H2,1H3;2*1H
• InChIKey: FDTGOPLTBXDQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: [3-(1-Methyl-1H-imidazol-2-yl)propyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD19103323
• PubChem SID: 162060507
• PubChem CID: 56773729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2086635
• LogD (pH = 7.4): -2.884884
• Log P: -0.19693932
• Molar Refractivity: 41.1643 cm^3
• Polarizability: 15.874119 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