4-methoxy-3-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 120861
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(C(=O)N2CCCC2)c(ccc(c1)N)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC1)N
• InChI: InChI=1S/C12H16N2O2/c1-16-11-5-4-9(13)8-10(11)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
• InChIKey: LSAWYAZFUATFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-methoxy-3-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (5-amino-2-methoxyphenyl)(pyrrolidin-1-yl)methanone

Database IDs

• PubChem SID: 162215214
• PubChem CID: 28690100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6749183
• LogD (pH = 7.4): 0.69023955
• Log P: 0.6904385
• Molar Refractivity: 63.6344 cm^3
• Polarizability: 23.462675 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true