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

• ChemBase ID: 29080
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(cc(NCC(Oc2ccc(cc2)C)C)ccc1C)Cl
• Canonical SMILES: CC(Oc1ccc(cc1)C)CNc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H20ClNO/c1-12-4-8-16(9-5-12)20-14(3)11-19-15-7-6-13(2)17(18)10-15/h4-10,14,19H,11H2,1-3H3
• InChIKey: FWUJFHOZYPAHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-N-[2-(4-methylphenoxy)propyl]aniline
• IUPAC Traditional name: 3-chloro-4-methyl-N-[2-(4-methylphenoxy)propyl]aniline
• Synonyms: N-(3-Chloro-4-methylphenyl)-N-[2-(4-methylphenoxy)propyl]amine

Database IDs

• MDL Number: MFCD10687716
• PubChem SID: 160992387
• PubChem CID: 46736223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.117045
• LogD (pH = 7.4): 5.137272
• Log P: 5.137536
• Molar Refractivity: 86.11 cm^3
• Polarizability: 32.6576 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false