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

C14H20N2O3 — CID 61305201

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

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

ethyl 3-amino-4-(oxan-4-ylamino)benzoate (PubChem CID 61305201) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 3-amino-4-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(oxan-4-ylamino)benzoate
PubChem CID61305201
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 3-amino-4-(oxan-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCOCC2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-2-19-14(17)10-3-4-13(12(15)9-10)16-11-5-7-18-8-6-11/h3-4,9,11,16H,2,5-8,15H2,1H3
InChIKeyJUNSXCVIQVQMTJ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(oxan-4-ylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(oxan-4-ylamino)benzoate (CID 61305201) is ethyl 3-amino-4-(oxan-4-ylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(oxan-4-ylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(oxan-4-ylamino)benzoate is CCOC(=O)c1ccc(NC2CCOCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(oxan-4-ylamino)benzoate?
The InChIKey is JUNSXCVIQVQMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-19-14(17)10-3-4-13(12(15)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 3-amino-4-(oxan-4-ylamino)benzoate?
ethyl 3-amino-4-(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 3-amino-4-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 61305201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).