(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid

C13H17Cl2NO2 — CID 125045070

IUPAC(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-3-7-16(12(4-2)13(17)18)9-5-6-10(14)11(15)8-9/h5-6,8,12H,3-4,7H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyKSWFENRVJRGDIQ-GFCCVEGCSA-N
MW290.19 g/mol
LogP4.07
Rot. Bonds6

About (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid

(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid (PubChem CID 125045070) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
PubChem CID125045070
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-3-7-16(12(4-2)13(17)18)9-5-6-10(14)11(15)8-9/h5-6,8,12H,3-4,7H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyKSWFENRVJRGDIQ-GFCCVEGCSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
CID 125045200
2-(N-ethyl-4-trimethylsilylanilino)butanoic acid
CID 59058633
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
CID 100517847
2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid
CID 88922466
(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid
CID 100519897
(3,4-dichlorophenyl)-propylcarbamodithioic acid
CID 172922141

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid?
The IUPAC name of (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid (CID 125045070) is (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid is CCCN(c1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid?
The InChIKey is KSWFENRVJRGDIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-3-7-16(12(4-2)13(17)18)9-5-6-10(14)11(15)8-9/h5-6,8,12H,3-4,7H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid?
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid has a molecular weight of 290.19 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid is sourced from PubChem (CID 125045070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).