ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate

C15H22N2O4 — CID 104765070

IUPACethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCC2(OC)CCOC2)c1
InChIInChI=1S/C15H22N2O4/c1-3-21-14(18)11-4-5-12(16)13(8-11)17-9-15(19-2)6-7-20-10-15/h4-5,8,17H,3,6-7,9-10,16H2,1-2H3
InChIKeyDWWOZMSJCDVRRM-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.66
Rot. Bonds6

About ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate

ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate (PubChem CID 104765070) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate
PubChem CID104765070
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCC2(OC)CCOC2)c1
InChIInChI=1S/C15H22N2O4/c1-3-21-14(18)11-4-5-12(16)13(8-11)17-9-15(19-2)6-7-20-10-15/h4-5,8,17H,3,6-7,9-10,16H2,1-2H3
InChIKeyDWWOZMSJCDVRRM-UHFFFAOYSA-N
XLogP1.66
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
CID 104759017
2-ethoxy-4-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,4-diamine
CID 104759004
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]-5-methylbenzamide
CID 104758367
ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 104705516
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
4-(ethylamino)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbenzamide
CID 104765742
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
4-amino-3-[(4-hydroxyoxan-4-yl)methylamino]-N,N-dimethylbenzamide
CID 81133978

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate (CID 104765070) is ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate is CCOC(=O)c1ccc(N)c(NCC2(OC)CCOC2)c1.
What is the InChIKey of ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate?
The InChIKey is DWWOZMSJCDVRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-21-14(18)11-4-5-12(16)13(8-11)17-9-15(19-2)6-7-20-10-15/h4-5,8,17H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate?
ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate has a molecular weight of 294.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate is sourced from PubChem (CID 104765070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).