3-chloro-4-{2-[methyl(phenyl)amino]ethoxy}aniline

• ChemBase ID: 20047
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: c1(cc(N)ccc1OCCN(c1ccccc1)C)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCCN(c1ccccc1)C
• InChI: InChI=1S/C15H17ClN2O/c1-18(13-5-3-2-4-6-13)9-10-19-15-8-7-12(17)11-14(15)16/h2-8,11H,9-10,17H2,1H3
• InChIKey: VYTXERZHICDEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{2-[methyl(phenyl)amino]ethoxy}aniline
• IUPAC Traditional name: 3-chloro-4-{2-[methyl(phenyl)amino]ethoxy}aniline
• Synonyms: N-[2-(4-Amino-2-chlorophenoxy)ethyl]-N-methyl-N-phenylamine

Database IDs

• MDL Number: MFCD08686783
• PubChem SID: 160983354
• PubChem CID: 26189700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4691138
• LogD (pH = 7.4): 3.50005
• Log P: 3.500458
• Molar Refractivity: 80.544 cm^3
• Polarizability: 30.286121 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false