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

• ChemBase ID: 20073
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cc(C(C)C)ccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cccc(c1)C(C)C
• InChI: InChI=1S/C15H16ClNO/c1-10(2)11-4-3-5-13(8-11)18-15-7-6-12(17)9-14(15)16/h3-10H,17H2,1-2H3
• InChIKey: QCHZGIPKROPKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687352
• PubChem SID: 160983380
• PubChem CID: 26189714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4876857
• LogD (pH = 7.4): 4.493585
• Log P: 4.493661
• Molar Refractivity: 75.9948 cm^3
• Polarizability: 29.127607 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false