N-[3-(aminomethyl)phenyl]-3-(morpholin-4-yl)propanamide

• ChemBase ID: 261015
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(CCN1CCOCC1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)CCN1CCOCC1
• InChI: InChI=1S/C14H21N3O2/c15-11-12-2-1-3-13(10-12)16-14(18)4-5-17-6-8-19-9-7-17/h1-3,10H,4-9,11,15H2,(H,16,18)
• InChIKey: HLSBQKZCGILRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-3-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-3-(morpholin-4-yl)propanamide
• Synonyms: N-[3-(aminomethyl)phenyl]-3-(morpholin-4-yl)propanamide

Database IDs

• MDL Number: MFCD09051500
• PubChem SID: 164316925
• PubChem CID: 16779009

CALCULATED PROPERTIES

• Acid pKa: 14.053711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3023257
• LogD (pH = 7.4): -1.6408246
• Log P: 0.2467354
• Molar Refractivity: 76.5973 cm^3
• Polarizability: 29.268116 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%