ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride

C12H18ClNO2 — CID 163328951

IUPACethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
SMILESCCOC(=O)CNc1ccc(C)c(C)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-15-12(14)8-13-11-6-5-9(2)10(3)7-11;/h5-7,13H,4,8H2,1-3H3;1H
InChIKeyNZJCBWWFHZMGNJ-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride

ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride (PubChem CID 163328951) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
PubChem CID163328951
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
SMILESCCOC(=O)CNc1ccc(C)c(C)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-15-12(14)8-13-11-6-5-9(2)10(3)7-11;/h5-7,13H,4,8H2,1-3H3;1H
InChIKeyNZJCBWWFHZMGNJ-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378
ethyl 2-(4-hydroxyanilino)acetate;hydrochloride
CID 68734163
2-(3,4-dimethylanilino)acetamide
CID 28580413
ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
ethyl 2-(4-acetyl-3-aminoanilino)acetate
CID 104528454
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
ethyl 2-(2,4,5-trimethylanilino)acetate
CID 115257207
2-(3,4-dimethylanilino)-N-methylacetamide
CID 28580460
ethyl 2-(3,5-dihydroxyanilino)acetate
CID 165356173
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride?
The IUPAC name of ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride (CID 163328951) is ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride is CCOC(=O)CNc1ccc(C)c(C)c1.Cl.
What is the InChIKey of ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride?
The InChIKey is NZJCBWWFHZMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-4-15-12(14)8-13-11-6-5-9(2)10(3)7-11;/h5-7,13H,4,8H2,1-3H3;1H.
What are the key properties of ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride?
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride is sourced from PubChem (CID 163328951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).