4-{[(3-hydroxypropyl)amino](phenyl)methyl}phenol

• ChemBase ID: 13503
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(ccc(cc1)C(c1ccccc1)NCCCO)O
• Canonical SMILES: OCCCNC(c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C16H19NO2/c18-12-4-11-17-16(13-5-2-1-3-6-13)14-7-9-15(19)10-8-14/h1-3,5-10,16-19H,4,11-12H2
• InChIKey: JKAGXGNWPVUXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-hydroxypropyl)amino](phenyl)methyl}phenol
• IUPAC Traditional name: 4-{[(3-hydroxypropyl)amino](phenyl)methyl}phenol
• Synonyms: 4-[(3-Hydroxy-propylamino)-phenyl-methyl]-phenol

Database IDs

• MDL Number: MFCD03821896
• PubChem SID: 160976810
• PubChem CID: 2947852

CALCULATED PROPERTIES

• Acid pKa: 9.571256
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5784268
• LogD (pH = 7.4): 0.98512024
• Log P: 2.0522006
• Molar Refractivity: 76.7274 cm^3
• Polarizability: 30.04858 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false