5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol

• ChemBase ID: 171041
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(c(ccc(c1)CNCCc1ccc(cc1)O)OC)O
• Canonical SMILES: COc1ccc(cc1O)CNCCc1ccc(cc1)O
• InChI: InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3
• InChIKey: SDLILULALIDNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol
• IUPAC Traditional name: 4'-O-methylnorbelladine
• Synonyms: N-(4-hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine; N-(p-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine

Database IDs

• CAS Number: 4579-60-6
• PubChem SID: 164226951
• PubChem CID: 253994

CALCULATED PROPERTIES

• Acid pKa: 9.858346
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36059934
• LogD (pH = 7.4): 0.8705024
• Log P: 2.17961
• Molar Refractivity: 79.0986 cm^3
• Polarizability: 30.618965 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Brown Solid
• Melting Point: 183-185°C