ethyl 4-(3-bromoanilino)butanoate

C12H16BrNO2 — CID 67442615

IUPACethyl 4-(3-bromoanilino)butanoate
SMILESCCOC(=O)CCCNc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)7-4-8-14-11-6-3-5-10(13)9-11/h3,5-6,9,14H,2,4,7-8H2,1H3
InChIKeyMWBPEKNRYBPWLN-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.20
Rot. Bonds6

About ethyl 4-(3-bromoanilino)butanoate

ethyl 4-(3-bromoanilino)butanoate (PubChem CID 67442615) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 4-(3-bromoanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromoanilino)butanoate
PubChem CID67442615
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 4-(3-bromoanilino)butanoate
SMILESCCOC(=O)CCCNc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)7-4-8-14-11-6-3-5-10(13)9-11/h3,5-6,9,14H,2,4,7-8H2,1H3
InChIKeyMWBPEKNRYBPWLN-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 2-[2-(3-bromoanilino)ethoxy]acetate
CID 103234447
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate
CID 64580836
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
3-bromo-N-octylaniline
CID 43129310
ethyl 3-anilinopropanoate
CID 10910393
3-(3-bromoanilino)-N-methylpropanamide
CID 62324388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromoanilino)butanoate?
The IUPAC name of ethyl 4-(3-bromoanilino)butanoate (CID 67442615) is ethyl 4-(3-bromoanilino)butanoate.
What is the SMILES notation for ethyl 4-(3-bromoanilino)butanoate?
The canonical SMILES for ethyl 4-(3-bromoanilino)butanoate is CCOC(=O)CCCNc1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromoanilino)butanoate?
The InChIKey is MWBPEKNRYBPWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-16-12(15)7-4-8-14-11-6-3-5-10(13)9-11/h3,5-6,9,14H,2,4,7-8H2,1H3.
What are the key properties of ethyl 4-(3-bromoanilino)butanoate?
ethyl 4-(3-bromoanilino)butanoate has a molecular weight of 286.17 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromoanilino)butanoate is sourced from PubChem (CID 67442615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).