3-chloro-4-methoxy-N-{2-[4-(propan-2-yl)phenoxy]propyl}aniline

• ChemBase ID: 29235
• Molecular Formular: C19H24ClNO2
• Molecular Mass: 333.85236
• Monoisotopic Mass: 333.14955669
• SMILES: c1(cc(NCC(Oc2ccc(cc2)C(C)C)C)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NCC(Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H24ClNO2/c1-13(2)15-5-8-17(9-6-15)23-14(3)12-21-16-7-10-19(22-4)18(20)11-16/h5-11,13-14,21H,12H2,1-4H3
• InChIKey: KRWNKIIMYIINFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxy-N-{2-[4-(propan-2-yl)phenoxy]propyl}aniline
• IUPAC Traditional name: 3-chloro-N-[2-(4-isopropylphenoxy)propyl]-4-methoxyaniline
• Synonyms: 3-Chloro-N-[2-(4-isopropylphenoxy)propyl]-4-methoxyaniline

Database IDs

• MDL Number: MFCD10687853
• PubChem SID: 160992542
• PubChem CID: 46736253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1213417
• LogD (pH = 7.4): 5.1969757
• Log P: 5.198031
• Molar Refractivity: 96.6816 cm^3
• Polarizability: 37.10933 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false