2-methoxyethyl 5-amino-2,4-dimethylbenzoate

C12H17NO3 — CID 104538496

IUPAC2-methoxyethyl 5-amino-2,4-dimethylbenzoate
SMILESCOCCOC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C12H17NO3/c1-8-6-9(2)11(13)7-10(8)12(14)16-5-4-15-3/h6-7H,4-5,13H2,1-3H3
InChIKeyFANWHMZCRWTYRO-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.69
Rot. Bonds4

About 2-methoxyethyl 5-amino-2,4-dimethylbenzoate

2-methoxyethyl 5-amino-2,4-dimethylbenzoate (PubChem CID 104538496) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-methoxyethyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 5-amino-2,4-dimethylbenzoate
PubChem CID104538496
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-methoxyethyl 5-amino-2,4-dimethylbenzoate
SMILESCOCCOC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C12H17NO3/c1-8-6-9(2)11(13)7-10(8)12(14)16-5-4-15-3/h6-7H,4-5,13H2,1-3H3
InChIKeyFANWHMZCRWTYRO-UHFFFAOYSA-N
XLogP1.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
CID 106728906
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
2-(1-methylpiperidin-2-yl)ethyl 5-amino-2,4-dimethylbenzoate
CID 107913432
2-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
[2-(cyclopropylmethylamino)-2-oxoethyl] 5-amino-2,4-dimethylbenzoate
CID 102706148
5-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-2,4-dimethylbenzamide
CID 102705898

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of 2-methoxyethyl 5-amino-2,4-dimethylbenzoate (CID 104538496) is 2-methoxyethyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for 2-methoxyethyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for 2-methoxyethyl 5-amino-2,4-dimethylbenzoate is COCCOC(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of 2-methoxyethyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is FANWHMZCRWTYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-9(2)11(13)7-10(8)12(14)16-5-4-15-3/h6-7H,4-5,13H2,1-3H3.
What are the key properties of 2-methoxyethyl 5-amino-2,4-dimethylbenzoate?
2-methoxyethyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 223.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 104538496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).