2-methoxy-5-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 265409
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1CCCC1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)C(=O)N1CCCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-11-5-4-9(8-10(11)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
• InChIKey: VRINGIOCZBUXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 2-methoxy-5-[(pyrrolidin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD09043036
• PubChem SID: 164321319
• PubChem CID: 16770748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68802506
• LogD (pH = 7.4): 0.690408
• Log P: 0.6904385
• Molar Refractivity: 63.6344 cm^3
• Polarizability: 23.462126 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%