4-ethoxy-2-methyl-5-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 14439
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(c(cc(c(c1)N)C)OCC)C(C)C.Cl
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)N.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-5-14-12-6-9(4)11(13)7-10(12)8(2)3;/h6-8H,5,13H2,1-4H3;1H
• InChIKey: RAMYSWCVFRNRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-methyl-5-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-ethoxy-5-isopropyl-2-methylaniline hydrochloride
• Synonyms: 4-Ethoxy-5-isopropyl-2-methyl-phenylamine hydrochloride

Database IDs

• CAS Number: 473704-48-2
• MDL Number: MFCD02173762
• PubChem SID: 160977746
• PubChem CID: 2897272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9330018
• LogD (pH = 7.4): 3.0992892
• Log P: 3.101887
• Molar Refractivity: 61.2022 cm^3
• Polarizability: 23.050362 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