2-methyl-3-(morpholine-4-carbonyl)aniline

• ChemBase ID: 262983
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(c1c(c(N)ccc1)C)N1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1C)N)N1CCOCC1
• InChI: InChI=1S/C12H16N2O2/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8,13H2,1H3
• InChIKey: UYGPWJXLWMROQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(morpholine-4-carbonyl)aniline
• IUPAC Traditional name: 2-methyl-3-(morpholine-4-carbonyl)aniline
• Synonyms: 2-methyl-3-(morpholin-4-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD09043275
• PubChem SID: 164318893
• PubChem CID: 16770980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7350027
• LogD (pH = 7.4): 0.7372051
• Log P: 0.7372332
• Molar Refractivity: 63.7459 cm^3
• Polarizability: 23.402845 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%