ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate

C15H22N2O3 — CID 63705610

IUPACethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCC1CCOCC1
InChIInChI=1S/C15H22N2O3/c1-2-20-15(18)13-9-12(16)3-4-14(13)17-10-11-5-7-19-8-6-11/h3-4,9,11,17H,2,5-8,10,16H2,1H3
InChIKeyNTKCWFNOUKHISJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.28
Rot. Bonds5

About ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate

ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate (PubChem CID 63705610) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
PubChem CID63705610
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCC1CCOCC1
InChIInChI=1S/C15H22N2O3/c1-2-20-15(18)13-9-12(16)3-4-14(13)17-10-11-5-7-19-8-6-11/h3-4,9,11,17H,2,5-8,10,16H2,1H3
InChIKeyNTKCWFNOUKHISJ-UHFFFAOYSA-N
XLogP2.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.28
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

ethyl 5-amino-2-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79071225
ethyl 5-amino-2-(ethylamino)benzoate
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methyl 5-amino-2-(thian-4-ylmethylamino)benzoate
CID 113488192
ethyl 5-amino-2-(cyclobutylamino)benzoate
CID 62413866
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate (CID 63705610) is ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate is CCOC(=O)c1cc(N)ccc1NCC1CCOCC1.
What is the InChIKey of ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate?
The InChIKey is NTKCWFNOUKHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-20-15(18)13-9-12(16)3-4-14(13)17-10-11-5-7-19-8-6-11/h3-4,9,11,17H,2,5-8,10,16H2,1H3.
What are the key properties of ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate?
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate is sourced from PubChem (CID 63705610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).