2-methyl-4-[(3-methylphenyl)methoxy]aniline hydrochloride

• ChemBase ID: 269654
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(c(ccc(c1)OCc1cc(ccc1)C)N)C.Cl
• Canonical SMILES: Cc1cccc(c1)COc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-11-4-3-5-13(8-11)10-17-14-6-7-15(16)12(2)9-14;/h3-9H,10,16H2,1-2H3;1H
• InChIKey: XSIMPOHCMVBPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(3-methylphenyl)methoxy]aniline hydrochloride
• IUPAC Traditional name: 2-methyl-4-[(3-methylphenyl)methoxy]aniline hydrochloride
• Synonyms: 2-methyl-4-[(3-methylphenyl)methoxy]aniline hydrochloride

Database IDs

• MDL Number: MFCD17167143
• PubChem SID: 164325564
• PubChem CID: 50988158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6452582
• LogD (pH = 7.4): 3.7366636
• Log P: 3.7379644
• Molar Refractivity: 71.9166 cm^3
• Polarizability: 27.137508 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.72

Product Information

• Purity: 95%