ethyl 4-amino-3-(oxan-4-ylamino)benzoate

C14H20N2O3 — CID 82784831

IUPACethyl 4-amino-3-(oxan-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC2CCOCC2)c1
InChIInChI=1S/C14H20N2O3/c1-2-19-14(17)10-3-4-12(15)13(9-10)16-11-5-7-18-8-6-11/h3-4,9,11,16H,2,5-8,15H2,1H3
InChIKeyZTJLHUHIBKMQGF-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.04
Rot. Bonds4

About ethyl 4-amino-3-(oxan-4-ylamino)benzoate

ethyl 4-amino-3-(oxan-4-ylamino)benzoate (PubChem CID 82784831) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 4-amino-3-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(oxan-4-ylamino)benzoate
PubChem CID82784831
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 4-amino-3-(oxan-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC2CCOCC2)c1
InChIInChI=1S/C14H20N2O3/c1-2-19-14(17)10-3-4-12(15)13(9-10)16-11-5-7-18-8-6-11/h3-4,9,11,16H,2,5-8,15H2,1H3
InChIKeyZTJLHUHIBKMQGF-UHFFFAOYSA-N
XLogP2.04
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N,N-dimethyl-3-(oxan-4-ylamino)benzamide
CID 63360793
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate
CID 144774801
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 82796182
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
CID 82795801
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(oxan-4-ylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-(oxan-4-ylamino)benzoate (CID 82784831) is ethyl 4-amino-3-(oxan-4-ylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(oxan-4-ylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(oxan-4-ylamino)benzoate is CCOC(=O)c1ccc(N)c(NC2CCOCC2)c1.
What is the InChIKey of ethyl 4-amino-3-(oxan-4-ylamino)benzoate?
The InChIKey is ZTJLHUHIBKMQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-19-14(17)10-3-4-12(15)13(9-10)16-11-5-7-18-8-6-11/h3-4,9,11,16H,2,5-8,15H2,1H3.
What are the key properties of ethyl 4-amino-3-(oxan-4-ylamino)benzoate?
ethyl 4-amino-3-(oxan-4-ylamino)benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 82784831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).