2-(4-chlorophenyl)-1-(pyridin-2-yl)ethan-1-amine

• ChemBase ID: 245644
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: n1c(C(Cc2ccc(Cl)cc2)N)cccc1
• Canonical SMILES: Clc1ccc(cc1)CC(c1ccccn1)N
• InChI: InChI=1S/C13H13ClN2/c14-11-6-4-10(5-7-11)9-12(15)13-3-1-2-8-16-13/h1-8,12H,9,15H2
• InChIKey: RIAGKFGQSFQJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-(pyridin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-(pyridin-2-yl)ethanamine
• Synonyms: 2-(4-chlorophenyl)-1-(pyridin-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD12153904
• PubChem SID: 164301554
• PubChem CID: 60818801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.027278645
• LogD (pH = 7.4): 1.4523802
• Log P: 2.791949
• Molar Refractivity: 65.77 cm^3
• Polarizability: 26.014986 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%