2-methoxy-5-(2-phenylpropan-2-yl)aniline hydrochloride

• ChemBase ID: 6785
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1c(ccc(c1N)OC)C(c1ccccc1)(C)C.Cl
• Canonical SMILES: COc1ccc(cc1N)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-16(2,12-7-5-4-6-8-12)13-9-10-15(18-3)14(17)11-13;/h4-11H,17H2,1-3H3;1H
• InChIKey: RWWWQPKHGYNPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(2-phenylpropan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 2-methoxy-5-(2-phenylpropan-2-yl)aniline hydrochloride
• Synonyms: 5-Cumyl-o-anisidine hydrochloride

Database IDs

• CAS Number: 58999-69-2
• MDL Number: MFCD00270101
• PubChem SID: 160970092
• PubChem CID: 2757944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6306596
• LogD (pH = 7.4): 3.6650522
• Log P: 3.6655087
• Molar Refractivity: 86.4769 cm^3
• Polarizability: 29.065752 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false