methyl 2-(4-ethoxy-3-methylanilino)acetate

C12H17NO3 — CID 115232665

IUPACmethyl 2-(4-ethoxy-3-methylanilino)acetate
SMILESCCOc1ccc(NCC(=O)OC)cc1C
InChIInChI=1S/C12H17NO3/c1-4-16-11-6-5-10(7-9(11)2)13-8-12(14)15-3/h5-7,13H,4,8H2,1-3H3
InChIKeyWPQCGDNFWNDGFJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-(4-ethoxy-3-methylanilino)acetate

methyl 2-(4-ethoxy-3-methylanilino)acetate (PubChem CID 115232665) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 2-(4-ethoxy-3-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxy-3-methylanilino)acetate
PubChem CID115232665
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 2-(4-ethoxy-3-methylanilino)acetate
SMILESCCOc1ccc(NCC(=O)OC)cc1C
InChIInChI=1S/C12H17NO3/c1-4-16-11-6-5-10(7-9(11)2)13-8-12(14)15-3/h5-7,13H,4,8H2,1-3H3
InChIKeyWPQCGDNFWNDGFJ-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
4-ethoxy-N-ethyl-3-methylaniline
CID 82490653
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
methyl 1-[(4-ethoxy-3-methylanilino)methyl]cyclopropane-1-carboxylate
CID 115247424
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid
CID 115220199
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
N'-(4-ethoxy-3-methylphenyl)-N-methylethane-1,2-diamine
CID 115195723
N-(2-chloroethyl)-4-ethoxy-3-methylaniline
CID 115214594
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxy-3-methylanilino)acetate?
The IUPAC name of methyl 2-(4-ethoxy-3-methylanilino)acetate (CID 115232665) is methyl 2-(4-ethoxy-3-methylanilino)acetate.
What is the SMILES notation for methyl 2-(4-ethoxy-3-methylanilino)acetate?
The canonical SMILES for methyl 2-(4-ethoxy-3-methylanilino)acetate is CCOc1ccc(NCC(=O)OC)cc1C.
What is the InChIKey of methyl 2-(4-ethoxy-3-methylanilino)acetate?
The InChIKey is WPQCGDNFWNDGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-16-11-6-5-10(7-9(11)2)13-8-12(14)15-3/h5-7,13H,4,8H2,1-3H3.
What are the key properties of methyl 2-(4-ethoxy-3-methylanilino)acetate?
methyl 2-(4-ethoxy-3-methylanilino)acetate has a molecular weight of 223.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxy-3-methylanilino)acetate is sourced from PubChem (CID 115232665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).