5-chloro-2-(methylamino)-N-(2-phenylethyl)benzamide

• ChemBase ID: 135593
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: CNc1ccc(cc1C(=O)NCCc1ccccc1)Cl
• Canonical SMILES: CNc1ccc(cc1C(=O)NCCc1ccccc1)Cl
• InChI: InChI=1S/C16H17ClN2O/c1-18-15-8-7-13(17)11-14(15)16(20)19-10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,19,20)
• InChIKey: XFIBBPVYTCDNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methylamino)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 5-chloro-2-(methylamino)-N-(2-phenylethyl)benzamide
• Synonyms: 5-Chloro-2-methylamino-N-phenethylbenzamide; 5-氯-2-甲胺基-N-苯乙基苯甲酰胺

Database IDs

• CAS Number: 4927-80-4
• MDL Number: MFCD00009642
• PubChem SID: 162229867
• PubChem CID: 719608

CALCULATED PROPERTIES

• Acid pKa: 14.896472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7871182
• LogD (pH = 7.4): 3.7875142
• Log P: 3.7875192
• Molar Refractivity: 84.3993 cm^3
• Polarizability: 31.269882 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%
• Grade: technical grade
• Linear Formula: ClC6H3(NHCH3)CONHCH2CH2C6H5