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

• ChemBase ID: 20158
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(ccc(Oc2ccc(N)cc2)cc1)C(C)C
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H17NO/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3-11H,16H2,1-2H3
• InChIKey: BPSFDLNXDUBTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64969-83-1
• MDL Number: MFCD02663339
• PubChem SID: 160983465
• PubChem CID: 7139203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8622148
• LogD (pH = 7.4): 3.88926
• Log P: 3.8896163
• Molar Refractivity: 71.19 cm^3
• Polarizability: 27.279089 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