3-(N-butyl-2,5-dichloroanilino)propanoic acid

C13H17Cl2NO2 — CID 82317973

IUPAC3-(N-butyl-2,5-dichloroanilino)propanoic acid
SMILESCCCCN(CCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-2-3-7-16(8-6-13(17)18)12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyQCKOGDZEWAEIQW-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.07
Rot. Bonds7

About 3-(N-butyl-2,5-dichloroanilino)propanoic acid

3-(N-butyl-2,5-dichloroanilino)propanoic acid (PubChem CID 82317973) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-(N-butyl-2,5-dichloroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-butyl-2,5-dichloroanilino)propanoic acid
PubChem CID82317973
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-(N-butyl-2,5-dichloroanilino)propanoic acid
SMILESCCCCN(CCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-2-3-7-16(8-6-13(17)18)12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyQCKOGDZEWAEIQW-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
CID 82317020
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
N,N-dibutyl-5-chloro-2-(methylaminomethyl)aniline
CID 114847834
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242

Frequently Asked Questions

What is the IUPAC name of 3-(N-butyl-2,5-dichloroanilino)propanoic acid?
The IUPAC name of 3-(N-butyl-2,5-dichloroanilino)propanoic acid (CID 82317973) is 3-(N-butyl-2,5-dichloroanilino)propanoic acid.
What is the SMILES notation for 3-(N-butyl-2,5-dichloroanilino)propanoic acid?
The canonical SMILES for 3-(N-butyl-2,5-dichloroanilino)propanoic acid is CCCCN(CCC(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(N-butyl-2,5-dichloroanilino)propanoic acid?
The InChIKey is QCKOGDZEWAEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-2-3-7-16(8-6-13(17)18)12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(N-butyl-2,5-dichloroanilino)propanoic acid?
3-(N-butyl-2,5-dichloroanilino)propanoic acid has a molecular weight of 290.19 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butyl-2,5-dichloroanilino)propanoic acid is sourced from PubChem (CID 82317973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).