2-{[(4-methoxyphenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 289950
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: COc1ccc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccc(cc1)OC
• InChI: InChI=1S/C10H15NO2/c1-13-10-4-2-9(3-5-10)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3
• InChIKey: UBLCRUHXSMDNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl]amino}ethanol
• Synonyms: 2-((4-Methoxybenzyl)amino)ethanol; 2-[(4-methoxybenzyl)amino]ethanol

Database IDs

• CAS Number: 64834-63-5
• MDL Number: MFCD05863671
• PubChem SID: 180675481
• PubChem CID: 104469

CALCULATED PROPERTIES

• Acid pKa: 15.60163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3964849
• LogD (pH = 7.4): -1.0003968
• Log P: 0.6838214
• Molar Refractivity: 52.0615 cm^3
• Polarizability: 20.510983 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%