N-benzyl-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 149812
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1ccc(cc1)CNC(=O)CCc1ccc(cc1)O
• Canonical SMILES: O=C(NCc1ccccc1)CCc1ccc(cc1)O
• InChI: InChI=1S/C16H17NO2/c18-15-9-6-13(7-10-15)8-11-16(19)17-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-12H2,(H,17,19)
• InChIKey: OSPJHCUBEDDXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: N-benzyl-3-(4-hydroxyphenyl)propanamide
• Synonyms: 3-(4-Hydroxyphenyl)-N-benzylpropionamide; 3-(4-羟苯基)-N-苄基丙酰胺

Database IDs

• CAS Number: 74454-78-7
• MDL Number: MFCD03093990
• PubChem SID: 24878552; 162243974
• PubChem CID: 620434

CALCULATED PROPERTIES

• Acid pKa: 9.505264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8931613
• LogD (pH = 7.4): 2.889829
• Log P: 2.893204
• Molar Refractivity: 75.279 cm^3
• Polarizability: 29.103891 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H17NO2

DETAILS

Sigma Aldrich - 541702

Packaging
1 g in glass bottle