1-(4-methylpyridin-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 55126
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: c1cnc(cc1C)C(N)CC.Cl.Cl
• Canonical SMILES: CCC(c1nccc(c1)C)N.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-3-8(10)9-6-7(2)4-5-11-9;;/h4-6,8H,3,10H2,1-2H3;2*1H
• InChIKey: MHXRJOWTXXYKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)propan-1-amine dihydrochloride
• Synonyms: [1-(4-Methylpyridin-2-yl)propyl]amine dihydrochloride

Database IDs

• CAS Number: 1158736-00-5
• MDL Number: MFCD18205870
• PubChem SID: 162059889
• PubChem CID: 54759002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2932625
• LogD (pH = 7.4): 0.122951746
• Log P: 1.5675217
• Molar Refractivity: 45.9114 cm^3
• Polarizability: 18.26233 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false