4-(pyridin-2-ylmethyl)aniline dihydrochloride

• ChemBase ID: 55031
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: n1c(Cc2ccc(N)cc2)cccc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12;;/h1-8H,9,13H2;2*1H
• InChIKey: ZWXAJYVBYLQVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-ylmethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(pyridin-2-ylmethyl)aniline dihydrochloride
• Synonyms: [4-(Pyridin-2-ylmethyl)phenyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD08070700
• PubChem SID: 162059794
• PubChem CID: 6463743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7832218
• LogD (pH = 7.4): 1.8908412
• Log P: 1.8923575
• Molar Refractivity: 57.9149 cm^3
• Polarizability: 21.958153 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