4-chloro-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 259296
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1cc(CNc2ccc(Cl)cc2)ccc1
• Canonical SMILES: Clc1ccc(cc1)NCc1cccnc1
• InChI: InChI=1S/C12H11ClN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2
• InChIKey: MLOJAKGCMJIRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 4-chloro-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 4-chloro-N-(pyridin-3-ylmethyl)aniline

Database IDs

• MDL Number: MFCD00178007
• PubChem SID: 164315206
• PubChem CID: 2804545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4800777
• LogD (pH = 7.4): 2.555796
• Log P: 2.5568693
• Molar Refractivity: 63.5123 cm^3
• Polarizability: 23.850605 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%