ethyl 4-amino-2,3,5,6-tetramethylbenzoate

C13H19NO2 — CID 154639052

IUPACethyl 4-amino-2,3,5,6-tetramethylbenzoate
SMILESCCOC(=O)c1c(C)c(C)c(N)c(C)c1C
InChIInChI=1S/C13H19NO2/c1-6-16-13(15)11-7(2)9(4)12(14)10(5)8(11)3/h6,14H2,1-5H3
InChIKeyXPXXFZQYUKPUTO-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.68
Rot. Bonds2

About ethyl 4-amino-2,3,5,6-tetramethylbenzoate

ethyl 4-amino-2,3,5,6-tetramethylbenzoate (PubChem CID 154639052) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 4-amino-2,3,5,6-tetramethylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-2,3,5,6-tetramethylbenzoate
PubChem CID154639052
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 4-amino-2,3,5,6-tetramethylbenzoate
SMILESCCOC(=O)c1c(C)c(C)c(N)c(C)c1C
InChIInChI=1S/C13H19NO2/c1-6-16-13(15)11-7(2)9(4)12(14)10(5)8(11)3/h6,14H2,1-5H3
InChIKeyXPXXFZQYUKPUTO-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
ethyl 2-amino-3,6-diethylbenzoate;hydrochloride
CID 79071345
dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
CID 56971607
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
ethyl 6-amino-3-bromo-2,4-dimethylbenzoate
CID 107575684
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,3,5,6-tetramethylbenzoate?
The IUPAC name of ethyl 4-amino-2,3,5,6-tetramethylbenzoate (CID 154639052) is ethyl 4-amino-2,3,5,6-tetramethylbenzoate.
What is the SMILES notation for ethyl 4-amino-2,3,5,6-tetramethylbenzoate?
The canonical SMILES for ethyl 4-amino-2,3,5,6-tetramethylbenzoate is CCOC(=O)c1c(C)c(C)c(N)c(C)c1C.
What is the InChIKey of ethyl 4-amino-2,3,5,6-tetramethylbenzoate?
The InChIKey is XPXXFZQYUKPUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-6-16-13(15)11-7(2)9(4)12(14)10(5)8(11)3/h6,14H2,1-5H3.
What are the key properties of ethyl 4-amino-2,3,5,6-tetramethylbenzoate?
ethyl 4-amino-2,3,5,6-tetramethylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,3,5,6-tetramethylbenzoate is sourced from PubChem (CID 154639052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).