N-[2-(4-chloro-3-methylphenoxy)ethyl]aniline

• ChemBase ID: 29171
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(c(ccc(c1)OCCNc1ccccc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1C)OCCNc1ccccc1
• InChI: InChI=1S/C15H16ClNO/c1-12-11-14(7-8-15(12)16)18-10-9-17-13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3
• InChIKey: LLZVQRAUQPDSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: N-[2-(4-chloro-3-methylphenoxy)ethyl]aniline
• Synonyms: N-[2-(4-Chloro-3-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10687795
• PubChem SID: 160992478
• PubChem CID: 28308434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1883416
• LogD (pH = 7.4): 4.2072926
• Log P: 4.2075396
• Molar Refractivity: 76.65 cm^3
• Polarizability: 29.043829 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false