3-(pyridin-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 17129
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: c1(ccccn1)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H12N2.2ClH/c9-6-3-5-8-4-1-2-7-10-8;;/h1-2,4,7H,3,5-6,9H2;2*1H
• InChIKey: FTRWQMTUYKRHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 2-pyridinepropaneamine dihydrochloride
• Synonyms: 3-Pyridin-2-yl-propylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997045
• PubChem SID: 160980436
• PubChem CID: 46735528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5452707
• LogD (pH = 7.4): -2.0080273
• Log P: 0.48848766
• Molar Refractivity: 41.3067 cm^3
• Polarizability: 16.42113 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false