4-[5-methyl-2-(propan-2-yl)phenoxy]aniline hydrochloride

• ChemBase ID: 20147
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1(c(ccc(c1)C)C(C)C)Oc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1cc(C)ccc1C(C)C.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-11(2)15-9-4-12(3)10-16(15)18-14-7-5-13(17)6-8-14;/h4-11H,17H2,1-3H3;1H
• InChIKey: BINPKSPXKVFRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methyl-2-(propan-2-yl)phenoxy]aniline hydrochloride
• IUPAC Traditional name: 4-(2-isopropyl-5-methylphenoxy)aniline hydrochloride
• Synonyms: 4-(2-Isopropyl-5-methylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09800627
• PubChem SID: 160983454
• PubChem CID: 45075265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3656616
• LogD (pH = 7.4): 4.4025464
• Log P: 4.4030375
• Molar Refractivity: 76.2312 cm^3
• Polarizability: 29.046652 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