4-[(3-chlorophenyl)methoxy]-2-methylaniline

• ChemBase ID: 269680
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(c(ccc(c1)OCc1cc(Cl)ccc1)N)C
• Canonical SMILES: Clc1cccc(c1)COc1ccc(c(c1)C)N
• InChI: InChI=1S/C14H14ClNO/c1-10-7-13(5-6-14(10)16)17-9-11-3-2-4-12(15)8-11/h2-8H,9,16H2,1H3
• InChIKey: ACHNGEZHCYUMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methoxy]-2-methylaniline
• IUPAC Traditional name: 4-[(3-chlorophenyl)methoxy]-2-methylaniline
• Synonyms: 4-[(3-chlorophenyl)methoxy]-2-methylaniline

Database IDs

• MDL Number: MFCD09808863
• PubChem SID: 164325590
• PubChem CID: 18069645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7674935
• LogD (pH = 7.4): 3.827762
• Log P: 3.8285878
• Molar Refractivity: 71.6802 cm^3
• Polarizability: 27.200146 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.934

Product Information

• Purity: 95%