5-methyl-2-[3-(propan-2-yl)phenoxy]aniline

• ChemBase ID: 19837
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(c(cc(cc1)C)N)Oc1cc(C(C)C)ccc1
• Canonical SMILES: Cc1ccc(c(c1)N)Oc1cccc(c1)C(C)C
• InChI: InChI=1S/C16H19NO/c1-11(2)13-5-4-6-14(10-13)18-16-8-7-12(3)9-15(16)17/h4-11H,17H2,1-3H3
• InChIKey: MDJVYTABSLSMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[3-(propan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 2-(3-isopropylphenoxy)-5-methylaniline
• Synonyms: 2-(3-Isopropylphenoxy)-5-methylaniline

Database IDs

• MDL Number: MFCD08687988
• PubChem SID: 160983144
• PubChem CID: 26189490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.399867
• LogD (pH = 7.4): 4.4029975
• Log P: 4.4030375
• Molar Refractivity: 76.2312 cm^3
• Polarizability: 29.047564 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