4-(3-bromo-N-propylanilino)butanoic acid

C13H18BrNO2 — CID 100519019

IUPAC4-(3-bromo-N-propylanilino)butanoic acid
SMILESCCCN(CCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-2-8-15(9-4-7-13(16)17)12-6-3-5-11(14)10-12/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,17)
InChIKeyASOMQMCSSGAVHO-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.53
Rot. Bonds7

About 4-(3-bromo-N-propylanilino)butanoic acid

4-(3-bromo-N-propylanilino)butanoic acid (PubChem CID 100519019) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-(3-bromo-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-N-propylanilino)butanoic acid
PubChem CID100519019
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-(3-bromo-N-propylanilino)butanoic acid
SMILESCCCN(CCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-2-8-15(9-4-7-13(16)17)12-6-3-5-11(14)10-12/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,17)
InChIKeyASOMQMCSSGAVHO-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
3-bromo-N-ethyl-N-propylaniline
CID 58544975
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
4-(N-ethylanilino)butanoic acid
CID 11390560
N-(3-bromophenyl)-N-propylacetamide
CID 67272874
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
N-(3-bromophenyl)-3-methyl-N-propylbut-2-enamide
CID 19760221

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-N-propylanilino)butanoic acid?
The IUPAC name of 4-(3-bromo-N-propylanilino)butanoic acid (CID 100519019) is 4-(3-bromo-N-propylanilino)butanoic acid.
What is the SMILES notation for 4-(3-bromo-N-propylanilino)butanoic acid?
The canonical SMILES for 4-(3-bromo-N-propylanilino)butanoic acid is CCCN(CCCC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromo-N-propylanilino)butanoic acid?
The InChIKey is ASOMQMCSSGAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-2-8-15(9-4-7-13(16)17)12-6-3-5-11(14)10-12/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,17).
What are the key properties of 4-(3-bromo-N-propylanilino)butanoic acid?
4-(3-bromo-N-propylanilino)butanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-N-propylanilino)butanoic acid is sourced from PubChem (CID 100519019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).