N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 4507
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: n1cc(ccc1)CNc1ccccc1
• Canonical SMILES: c1ccc(cc1)NCc1cccnc1
• InChI: InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
• InChIKey: BJXLHKJBRORJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)aniline
• Synonyms: N-(pyridin-3-ylmethyl)aniline; Phenyl-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03725052
• PubChem SID: 160967939; 99443322
• PubChem CID: 1082702

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8712385
• LogD (pH = 7.4): 1.9516836
• Log P: 1.9528246
• Molar Refractivity: 58.7075 cm^3
• Polarizability: 22.038048 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.47
• LOG S: -1.94
• Solubility (Water): 2.10e+00 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

DrugBank - DB06851

Drug information: experimental