4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 256551
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(C(=O)N2CCCC2)c(cc(c(c1)OC)OC)N
• Canonical SMILES: COc1cc(c(cc1OC)N)C(=O)N1CCCC1
• InChI: InChI=1S/C13H18N2O3/c1-17-11-7-9(10(14)8-12(11)18-2)13(16)15-5-3-4-6-15/h7-8H,3-6,14H2,1-2H3
• InChIKey: ZHUOWOJWWFJNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 4,5-dimethoxy-2-(pyrrolidin-1-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD09047237
• PubChem SID: 164312461
• PubChem CID: 16774832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1811048
• LogD (pH = 7.4): 1.1827463
• Log P: 1.1827673
• Molar Refractivity: 70.0976 cm^3
• Polarizability: 25.998777 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.033

Product Information

• Purity: 95%