3-chloro-4-[5-methyl-2-(propan-2-yl)phenoxy]aniline

• ChemBase ID: 20077
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(Oc2c(cc(N)cc2)Cl)c(ccc(c1)C)C(C)C
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C16H18ClNO/c1-10(2)13-6-4-11(3)8-16(13)19-15-7-5-12(18)9-14(15)17/h4-10H,18H2,1-3H3
• InChIKey: MIWMSXHNLFVGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[5-methyl-2-(propan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 3-chloro-4-(2-isopropyl-5-methylphenoxy)aniline
• Synonyms: 3-Chloro-4-(2-isopropyl-5-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687344
• PubChem SID: 160983384
• PubChem CID: 26189716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.998766
• LogD (pH = 7.4): 5.0069766
• Log P: 5.0070825
• Molar Refractivity: 81.036 cm^3
• Polarizability: 30.89379 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false