ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate

C16H22N2O2 — CID 82796182

IUPACethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC2CC3CCC2C3)c1
InChIInChI=1S/C16H22N2O2/c1-2-20-16(19)12-5-6-13(17)15(9-12)18-14-8-10-3-4-11(14)7-10/h5-6,9-11,14,18H,2-4,7-8,17H2,1H3
InChIKeyKCHLSPMEXPYCSZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.05
Rot. Bonds4

About ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate

ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate (PubChem CID 82796182) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
PubChem CID82796182
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC2CC3CCC2C3)c1
InChIInChI=1S/C16H22N2O2/c1-2-20-16(19)12-5-6-13(17)15(9-12)18-14-8-10-3-4-11(14)7-10/h5-6,9-11,14,18H,2-4,7-8,17H2,1H3
InChIKeyKCHLSPMEXPYCSZ-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 63423536
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
4-(2-bicyclo[2.2.1]heptanylamino)-N,3-dimethylbenzamide
CID 61309173
ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
CID 82795801
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine
CID 114245694
4-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybenzamide
CID 107075411
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate (CID 82796182) is ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate is CCOC(=O)c1ccc(N)c(NC2CC3CCC2C3)c1.
What is the InChIKey of ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate?
The InChIKey is KCHLSPMEXPYCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-16(19)12-5-6-13(17)15(9-12)18-14-8-10-3-4-11(14)7-10/h5-6,9-11,14,18H,2-4,7-8,17H2,1H3.
What are the key properties of ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate?
ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate is sourced from PubChem (CID 82796182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).