(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid

C14H20ClNO2 — CID 125045200

IUPAC(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(Cl)cc1C)[C@H](CC)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-4-8-16(12(5-2)14(17)18)13-7-6-11(15)9-10(13)3/h6-7,9,12H,4-5,8H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyYPHFIFVFEGBYTN-GFCCVEGCSA-N
MW269.77 g/mol
LogP3.73
Rot. Bonds6

About (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid

(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid (PubChem CID 125045200) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
PubChem CID125045200
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
SMILESCCCN(c1ccc(Cl)cc1C)[C@H](CC)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-4-8-16(12(5-2)14(17)18)13-7-6-11(15)9-10(13)3/h6-7,9,12H,4-5,8H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyYPHFIFVFEGBYTN-GFCCVEGCSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
2-(N-acetyl-2,4-dichloroanilino)butanoic acid
CID 22492150
2-(4-chloro-N-ethyl-2-methylanilino)acetic acid
CID 83560488
(2R)-2-(2-phenoxy-N-propylanilino)butanoic acid
CID 125045010
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
2-(N-acetyl-4-chloroanilino)butanoic acid
CID 22492313
N-(4-chloro-2-methylphenyl)-N-ethylcarbamate
CID 57352737
2-(5-chloro-N-ethyl-2-methylanilino)propanoic acid
CID 133150346
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
CID 65067886
(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
CID 100519415

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid?
The IUPAC name of (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid (CID 125045200) is (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid is CCCN(c1ccc(Cl)cc1C)[C@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid?
The InChIKey is YPHFIFVFEGBYTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-8-16(12(5-2)14(17)18)13-7-6-11(15)9-10(13)3/h6-7,9,12H,4-5,8H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid?
(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid is sourced from PubChem (CID 125045200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).