ethyl 3-amino-4-(piperidin-1-yl)benzoate

• ChemBase ID: 48238
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(N2CCCCC2)c(cc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N1CCCCC1
• InChI: InChI=1S/C14H20N2O2/c1-2-18-14(17)11-6-7-13(12(15)10-11)16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,15H2,1H3
• InChIKey: NZNCMBCPAWKKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(piperidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(piperidin-1-yl)benzoate
• Synonyms: Ethyl 3-amino-4-(1-piperidinyl)benzoate

Database IDs

• MDL Number: MFCD00238972
• PubChem SID: 162053001
• PubChem CID: 2818633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4606168
• LogD (pH = 7.4): 2.4629846
• Log P: 2.4630148
• Molar Refractivity: 74.1029 cm^3
• Polarizability: 27.346212 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false