2-[2-(pyridin-3-yl)ethyl]aniline dihydrochloride

• ChemBase ID: 15914
• Molecular Formular: C13H16Cl2N2
• Molecular Mass: 271.18554
• Monoisotopic Mass: 270.06905388
• SMILES: c1ncc(cc1)CCc1c(cccc1)N.Cl.Cl
• Canonical SMILES: Nc1ccccc1CCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C13H14N2.2ClH/c14-13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11;;/h1-6,9-10H,7-8,14H2;2*1H
• InChIKey: XGHFAEXHOCIGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)ethyl]aniline dihydrochloride
• IUPAC Traditional name: 2-[2-(pyridin-3-yl)ethyl]aniline dihydrochloride
• Synonyms: [2-(2-Pyridin-3-ylethyl)phenyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06801250
• PubChem SID: 160979221
• PubChem CID: 45075131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1711657
• LogD (pH = 7.4): 2.4574478
• Log P: 2.46301
• Molar Refractivity: 62.9397 cm^3
• Polarizability: 23.727493 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