ethyl 3-amino-4-{[2-(dimethylamino)ethyl]amino}benzoate

• ChemBase ID: 49579
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: C(=O)(c1cc(c(cc1)NCCN(C)C)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCCN(C)C
• InChI: InChI=1S/C13H21N3O2/c1-4-18-13(17)10-5-6-12(11(14)9-10)15-7-8-16(2)3/h5-6,9,15H,4,7-8,14H2,1-3H3
• InChIKey: OLRORXLMYOVOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-{[2-(dimethylamino)ethyl]amino}benzoate
• IUPAC Traditional name: ethyl 3-amino-4-{[2-(dimethylamino)ethyl]amino}benzoate
• Synonyms: Ethyl 3-amino-4-{[2-(dimethylamino)ethyl]-amino}benzoate

Database IDs

• MDL Number: MFCD13343660
• PubChem SID: 162054342
• PubChem CID: 56828469

CALCULATED PROPERTIES

• Acid pKa: 19.704435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1568487
• LogD (pH = 7.4): -0.52265847
• Log P: 0.9960274
• Molar Refractivity: 75.7452 cm^3
• Polarizability: 27.761017 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false