methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate

C13H15BrN2O2 — CID 82801369

IUPACmethyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
SMILESCCN(CCC(=O)OC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-3-16(7-6-13(17)18-2)12-5-4-10(9-15)8-11(12)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWBCCQGYUUFMJOV-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.71
Rot. Bonds5

About methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate

methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate (PubChem CID 82801369) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
PubChem CID82801369
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
SMILESCCN(CCC(=O)OC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-3-16(7-6-13(17)18-2)12-5-4-10(9-15)8-11(12)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWBCCQGYUUFMJOV-UHFFFAOYSA-N
XLogP2.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 82797609
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
CID 103989148
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
CID 69104022
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate?
The IUPAC name of methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate (CID 82801369) is methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate.
What is the SMILES notation for methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate?
The canonical SMILES for methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate is CCN(CCC(=O)OC)c1ccc(C#N)cc1Br.
What is the InChIKey of methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate?
The InChIKey is WBCCQGYUUFMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-16(7-6-13(17)18-2)12-5-4-10(9-15)8-11(12)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate?
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate has a molecular weight of 311.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate is sourced from PubChem (CID 82801369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).