3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid

C13H17Cl2NO2 — CID 82317877

IUPAC3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-3-6-16(8-9(2)13(17)18)12-7-10(14)4-5-11(12)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyQRILEPHQPYWBRT-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.93
Rot. Bonds6

About 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid

3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid (PubChem CID 82317877) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
PubChem CID82317877
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-3-6-16(8-9(2)13(17)18)12-7-10(14)4-5-11(12)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyQRILEPHQPYWBRT-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid (CID 82317877) is 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid is CCCN(CC(C)C(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid?
The InChIKey is QRILEPHQPYWBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-3-6-16(8-9(2)13(17)18)12-7-10(14)4-5-11(12)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid?
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).