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

• ChemBase ID: 49761
• Molecular Formular: C14H24ClN3O2
• Molecular Mass: 301.81226
• Monoisotopic Mass: 301.1557047
• SMILES: C(=O)(c1cc(c(cc1)NCCCN(C)C)N)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCCCN(C)C.Cl
• InChI: InChI=1S/C14H23N3O2.ClH/c1-4-19-14(18)11-6-7-13(12(15)10-11)16-8-5-9-17(2)3;/h6-7,10,16H,4-5,8-9,15H2,1-3H3;1H
• InChIKey: LVPXKHCZSQEANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562658
• PubChem SID: 162054524
• PubChem CID: 56832153

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2999735
• LogD (pH = 7.4): -0.9329
• Log P: 1.0559871
• Molar Refractivity: 80.6106 cm^3
• Polarizability: 29.601887 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false