ethyl 3-amino-4-[(oxan-4-ylmethyl)amino]benzoate

• ChemBase ID: 50045
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(c1cc(c(NCC2CCOCC2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCC1CCOCC1
• InChI: InChI=1S/C15H22N2O3/c1-2-20-15(18)12-3-4-14(13(16)9-12)17-10-11-5-7-19-8-6-11/h3-4,9,11,17H,2,5-8,10,16H2,1H3
• InChIKey: KQKNZIMWDIKGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(oxan-4-ylmethyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(oxan-4-ylmethyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[(tetrahydro-2H-pyran-4-ylmethyl)-amino]benzoate

Database IDs

• MDL Number: MFCD13562851
• PubChem SID: 162054808
• PubChem CID: 56832273

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.390672
• LogD (pH = 7.4): 1.3990617
• Log P: 1.3991698
• Molar Refractivity: 81.0196 cm^3
• Polarizability: 29.890165 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false