(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid

C13H18ClNO2 — CID 100519415

IUPAC(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
SMILESCC[C@H](C(=O)O)N(CC)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2/c1-4-11(13(16)17)15(5-2)12-8-6-7-10(14)9(12)3/h6-8,11H,4-5H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQNYMYLNERFQOPW-LLVKDONJSA-N
MW255.74 g/mol
LogP3.34
Rot. Bonds5

About (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid

(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid (PubChem CID 100519415) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
PubChem CID100519415
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
SMILESCC[C@H](C(=O)O)N(CC)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2/c1-4-11(13(16)17)15(5-2)12-8-6-7-10(14)9(12)3/h6-8,11H,4-5H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQNYMYLNERFQOPW-LLVKDONJSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid
CID 100519897
3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
CID 82317224
(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid
CID 100522173
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
2-(3-chloro-N-ethyl-2-formylanilino)butanamide
CID 123641552
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-amino-N-(3-chloro-2-methylphenyl)-N-ethylpropanamide
CID 28795362
(2R)-2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 100517927
2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 66253516
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid?
The IUPAC name of (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid (CID 100519415) is (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid is CC[C@H](C(=O)O)N(CC)c1cccc(Cl)c1C.
What is the InChIKey of (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid?
The InChIKey is QNYMYLNERFQOPW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-11(13(16)17)15(5-2)12-8-6-7-10(14)9(12)3/h6-8,11H,4-5H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid?
(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.34, 5 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-ethyl-2-methylanilino)butanoic acid is sourced from PubChem (CID 100519415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).