2-{[(1-phenylethyl)amino]methyl}phenol

• ChemBase ID: 233726
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: N(Cc1c(O)cccc1)C(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NCc1ccccc1O
• InChI: InChI=1S/C15H17NO/c1-12(13-7-3-2-4-8-13)16-11-14-9-5-6-10-15(14)17/h2-10,12,16-17H,11H2,1H3
• InChIKey: BYIZBEHMSPRAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-phenylethyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(1-phenylethyl)amino]methyl}phenol
• Synonyms: 2-{[(1-phenylethyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD05263160
• PubChem SID: 164289636
• PubChem CID: 3669487

CALCULATED PROPERTIES

• Acid pKa: 8.310295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24370088
• LogD (pH = 7.4): 1.4854734
• Log P: 2.3192515
• Molar Refractivity: 70.3183 cm^3
• Polarizability: 27.624401 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%