ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate

C15H21NO2 — CID 62352914

IUPACethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO2/c1-5-9-16-14(15(17)18-6-2)13-8-7-11(3)12(4)10-13/h5,7-8,10,14,16H,1,6,9H2,2-4H3
InChIKeyRGXBXUQYSJKOAQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate

ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate (PubChem CID 62352914) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
PubChem CID62352914
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO2/c1-5-9-16-14(15(17)18-6-2)13-8-7-11(3)12(4)10-13/h5,7-8,10,14,16H,1,6,9H2,2-4H3
InChIKeyRGXBXUQYSJKOAQ-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
CID 62352919
ethyl 2-(2-methylquinolin-6-yl)-2-(prop-2-enylamino)acetate
CID 105378922
ethyl 2-(3-ethoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353489
ethyl 2-(prop-2-enylamino)-2-(4-propoxyphenyl)acetate
CID 62496644
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
CID 62355280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate?
The IUPAC name of ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate (CID 62352914) is ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OCC)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate?
The InChIKey is RGXBXUQYSJKOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-9-16-14(15(17)18-6-2)13-8-7-11(3)12(4)10-13/h5,7-8,10,14,16H,1,6,9H2,2-4H3.
What are the key properties of ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate?
ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate has a molecular weight of 247.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 62352914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).