ethyl 3-amino-4-(diethylamino)benzoate

• ChemBase ID: 48236
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c1(c(ccc(C(=O)OCC)c1)N(CC)CC)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N(CC)CC
• InChI: InChI=1S/C13H20N2O2/c1-4-15(5-2)12-8-7-10(9-11(12)14)13(16)17-6-3/h7-9H,4-6,14H2,1-3H3
• InChIKey: FIRCWGQINZGGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(diethylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(diethylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(diethylamino)benzoate

Database IDs

• MDL Number: MFCD13343588
• PubChem SID: 162052999
• PubChem CID: 56828456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3223362
• LogD (pH = 7.4): 2.3262148
• Log P: 2.3262646
• Molar Refractivity: 71.4581 cm^3
• Polarizability: 26.232561 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false