4-methoxy-3,5-bis(propan-2-yl)aniline hydrochloride

• ChemBase ID: 12948
• Molecular Formular: C13H22ClNO
• Molecular Mass: 243.77288
• Monoisotopic Mass: 243.13899201
• SMILES: c1(c(c(cc(c1)N)C(C)C)OC)C(C)C.Cl
• Canonical SMILES: COc1c(cc(cc1C(C)C)N)C(C)C.Cl
• InChI: InChI=1S/C13H21NO.ClH/c1-8(2)11-6-10(14)7-12(9(3)4)13(11)15-5;/h6-9H,14H2,1-5H3;1H
• InChIKey: TUEWZSMWSCQBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3,5-bis(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3,5-diisopropyl-4-methoxyaniline hydrochloride
• Synonyms: 3,5-Diisopropyl-4-methoxy-phenylamine hydrochloride

Database IDs

• CAS Number: 473702-82-8
• MDL Number: MFCD02173758
• PubChem SID: 160976255
• PubChem CID: 2896396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1520357
• LogD (pH = 7.4): 3.470593
• Log P: 3.476667
• Molar Refractivity: 65.6032 cm^3
• Polarizability: 24.89559 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