(2R)-2-(3-chloro-N-propylanilino)butanoic acid

C13H18ClNO2 — CID 125045045

IUPAC(2R)-2-(3-chloro-N-propylanilino)butanoic acid
SMILESCCCN(c1cccc(Cl)c1)[C@H](CC)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-8-15(12(4-2)13(16)17)11-7-5-6-10(14)9-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyIVAGYGPTXLZFJY-GFCCVEGCSA-N
MW255.75 g/mol
LogP3.42
Rot. Bonds6

About (2R)-2-(3-chloro-N-propylanilino)butanoic acid

(2R)-2-(3-chloro-N-propylanilino)butanoic acid (PubChem CID 125045045) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (2R)-2-(3-chloro-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-N-propylanilino)butanoic acid
PubChem CID125045045
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(2R)-2-(3-chloro-N-propylanilino)butanoic acid
SMILESCCCN(c1cccc(Cl)c1)[C@H](CC)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-8-15(12(4-2)13(16)17)11-7-5-6-10(14)9-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyIVAGYGPTXLZFJY-GFCCVEGCSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
CID 125045200
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
CID 21217896
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-N-propylanilino)butanoic acid?
The IUPAC name of (2R)-2-(3-chloro-N-propylanilino)butanoic acid (CID 125045045) is (2R)-2-(3-chloro-N-propylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-N-propylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-N-propylanilino)butanoic acid is CCCN(c1cccc(Cl)c1)[C@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-(3-chloro-N-propylanilino)butanoic acid?
The InChIKey is IVAGYGPTXLZFJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-8-15(12(4-2)13(16)17)11-7-5-6-10(14)9-11/h5-7,9,12H,3-4,8H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-N-propylanilino)butanoic acid?
(2R)-2-(3-chloro-N-propylanilino)butanoic acid has a molecular weight of 255.75 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-N-propylanilino)butanoic acid is sourced from PubChem (CID 125045045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).