N-ethyl-3-[(1-phenylethyl)amino]propanamide

• ChemBase ID: 24435
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: C(=O)(CCNC(c1ccccc1)C)NCC
• Canonical SMILES: CCNC(=O)CCNC(c1ccccc1)C
• InChI: InChI=1S/C13H20N2O/c1-3-14-13(16)9-10-15-11(2)12-7-5-4-6-8-12/h4-8,11,15H,3,9-10H2,1-2H3,(H,14,16)
• InChIKey: GYEOLMNODGTXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[(1-phenylethyl)amino]propanamide
• IUPAC Traditional name: N-ethyl-3-[(1-phenylethyl)amino]propanamide
• Synonyms: N-Ethyl-3-[(1-phenylethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687325
• PubChem SID: 160987742
• PubChem CID: 46736036

CALCULATED PROPERTIES

• Acid pKa: 16.237133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6652571
• LogD (pH = 7.4): -0.31787834
• Log P: 1.4367071
• Molar Refractivity: 65.9763 cm^3
• Polarizability: 25.962002 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false