ethyl 3-amino-4-[(propan-2-yl)amino]benzoate

• ChemBase ID: 49347
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(c1cc(c(NC(C)C)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NC(C)C
• InChI: InChI=1S/C12H18N2O2/c1-4-16-12(15)9-5-6-11(10(13)7-9)14-8(2)3/h5-8,14H,4,13H2,1-3H3
• InChIKey: HUFSVBYBODFFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(propan-2-yl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(isopropylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(isopropylamino)benzoate

Database IDs

• MDL Number: MFCD13562404
• PubChem SID: 162054110
• PubChem CID: 46193307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7433736
• LogD (pH = 7.4): 1.750672
• Log P: 1.7507659
• Molar Refractivity: 66.8935 cm^3
• Polarizability: 24.392796 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false