methyl 2-{[4-(dimethylamino)phenyl]amino}propanoate

• ChemBase ID: 238935
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(C(Nc1ccc(N(C)C)cc1)C)OC
• Canonical SMILES: COC(=O)C(Nc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C12H18N2O2/c1-9(12(15)16-4)13-10-5-7-11(8-6-10)14(2)3/h5-9,13H,1-4H3
• InChIKey: HMMJTFGQCMGPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(dimethylamino)phenyl]amino}propanoate
• IUPAC Traditional name: methyl 2-{[4-(dimethylamino)phenyl]amino}propanoate
• Synonyms: methyl 2-{[4-(dimethylamino)phenyl]amino}propanoate

Database IDs

• MDL Number: MFCD16088601
• PubChem SID: 164294845
• PubChem CID: 61723433

CALCULATED PROPERTIES

• Acid pKa: 18.186539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64390796
• LogD (pH = 7.4): 1.6866198
• Log P: 1.7467095
• Molar Refractivity: 66.028 cm^3
• Polarizability: 24.419859 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%