4-(benzyloxy)-3-methylaniline hydrochloride

• ChemBase ID: 20344
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1(c(OCc2ccccc2)ccc(c1)N)C.Cl
• Canonical SMILES: Nc1ccc(c(c1)C)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-11-9-13(15)7-8-14(11)16-10-12-5-3-2-4-6-12;/h2-9H,10,15H2,1H3;1H
• InChIKey: FSNRVDJNPWPWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-methylaniline hydrochloride
• IUPAC Traditional name: 4-(benzyloxy)-3-methylaniline hydrochloride
• Synonyms: 4-(Benzyloxy)-3-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD12025952
• PubChem SID: 160983651
• PubChem CID: 46735593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.015793
• LogD (pH = 7.4): 3.2211702
• Log P: 3.224543
• Molar Refractivity: 66.8754 cm^3
• Polarizability: 25.372211 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