ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate

C14H18BrNO3 — CID 11393289

IUPACethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
SMILESCCOC(=O)CCCN(C)c1ccc(Br)cc1C=O
InChIInChI=1S/C14H18BrNO3/c1-3-19-14(18)5-4-8-16(2)13-7-6-12(15)9-11(13)10-17/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyAVVCOXPIBMYKDC-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.04
Rot. Bonds7

About ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate

ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate (PubChem CID 11393289) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
PubChem CID11393289
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
SMILESCCOC(=O)CCCN(C)c1ccc(Br)cc1C=O
InChIInChI=1S/C14H18BrNO3/c1-3-19-14(18)5-4-8-16(2)13-7-6-12(15)9-11(13)10-17/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyAVVCOXPIBMYKDC-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate
CID 22328906
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
CID 59839437
4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
CID 63695233
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
5-chloro-2-[methyl(pentyl)amino]benzaldehyde
CID 114843937
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate?
The IUPAC name of ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate (CID 11393289) is ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate is CCOC(=O)CCCN(C)c1ccc(Br)cc1C=O.
What is the InChIKey of ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate?
The InChIKey is AVVCOXPIBMYKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-19-14(18)5-4-8-16(2)13-7-6-12(15)9-11(13)10-17/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate?
ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate has a molecular weight of 328.21 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate is sourced from PubChem (CID 11393289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).