4-(2-chloro-5-methylphenoxy)-2-methylaniline

• ChemBase ID: 20515
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(Oc2cc(c(cc2)N)C)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccc(c(c1)C)N)Cl
• InChI: InChI=1S/C14H14ClNO/c1-9-3-5-12(15)14(7-9)17-11-4-6-13(16)10(2)8-11/h3-8H,16H2,1-2H3
• InChIKey: UODWUWOUMAGPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-5-methylphenoxy)-2-methylaniline
• IUPAC Traditional name: 4-(2-chloro-5-methylphenoxy)-2-methylaniline
• Synonyms: 4-(2-Chloro-5-methylphenoxy)-2-methylphenylamine

Database IDs

• MDL Number: MFCD08687388
• PubChem SID: 160983822
• PubChem CID: 26190292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2614985
• LogD (pH = 7.4): 4.2753153
• Log P: 4.2754946
• Molar Refractivity: 71.8864 cm^3
• Polarizability: 27.203932 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false