ethyl 3-amino-4-(dipropylamino)benzoate

• ChemBase ID: 48252
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: c1(c(ccc(C(=O)OCC)c1)N(CCC)CCC)N
• Canonical SMILES: CCCN(c1ccc(cc1N)C(=O)OCC)CCC
• InChI: InChI=1S/C15H24N2O2/c1-4-9-17(10-5-2)14-8-7-12(11-13(14)16)15(18)19-6-3/h7-8,11H,4-6,9-10,16H2,1-3H3
• InChIKey: GKOQVEHVTGCTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13343754
• PubChem SID: 162053015
• PubChem CID: 56828472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3632631
• LogD (pH = 7.4): 3.371207
• Log P: 3.3713093
• Molar Refractivity: 80.5061 cm^3
• Polarizability: 29.915636 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false