2-methylprop-2-enoyl 4-amino-2-ethylbenzoate

C13H15NO3 — CID 175361524

IUPAC2-methylprop-2-enoyl 4-amino-2-ethylbenzoate
SMILESC=C(C)C(=O)OC(=O)c1ccc(N)cc1CC
InChIInChI=1S/C13H15NO3/c1-4-9-7-10(14)5-6-11(9)13(16)17-12(15)8(2)3/h5-7H,2,4,14H2,1,3H3
InChIKeyXJETUXXXZSKXMN-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.09
Rot. Bonds3

About 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate

2-methylprop-2-enoyl 4-amino-2-ethylbenzoate (PubChem CID 175361524) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 4-amino-2-ethylbenzoate
PubChem CID175361524
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-methylprop-2-enoyl 4-amino-2-ethylbenzoate
SMILESC=C(C)C(=O)OC(=O)c1ccc(N)cc1CC
InChIInChI=1S/C13H15NO3/c1-4-9-7-10(14)5-6-11(9)13(16)17-12(15)8(2)3/h5-7H,2,4,14H2,1,3H3
InChIKeyXJETUXXXZSKXMN-UHFFFAOYSA-N
XLogP2.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dihydroxypropyl 4-amino-2-ethylbenzoate
CID 24782618
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
CID 70521379
ethenyl 4-amino-2-propylbenzoate
CID 54077984
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
3-ethyl-4-octadec-1-en-2-ylaniline
CID 89127120
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
4-(4-amino-2-ethylphenyl)-3-methylaniline
CID 118326748
carbamoyl 4-amino-2-methylbenzoate
CID 88539769
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate?
The IUPAC name of 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate (CID 175361524) is 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate.
What is the SMILES notation for 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate?
The canonical SMILES for 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate is C=C(C)C(=O)OC(=O)c1ccc(N)cc1CC.
What is the InChIKey of 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate?
The InChIKey is XJETUXXXZSKXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-9-7-10(14)5-6-11(9)13(16)17-12(15)8(2)3/h5-7H,2,4,14H2,1,3H3.
What are the key properties of 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate?
2-methylprop-2-enoyl 4-amino-2-ethylbenzoate has a molecular weight of 233.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl 4-amino-2-ethylbenzoate is sourced from PubChem (CID 175361524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).