2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid

C13H17Cl2NO2 — CID 65067886

IUPAC2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-4-12(13(17)18)16(3)8(2)10-6-5-9(14)7-11(10)15/h5-8,12H,4H2,1-3H3,(H,17,18)
InChIKeyGBZQSYBTNIIABS-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.85
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid

2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid (PubChem CID 65067886) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
PubChem CID65067886
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-4-12(13(17)18)16(3)8(2)10-6-5-9(14)7-11(10)15/h5-8,12H,4H2,1-3H3,(H,17,18)
InChIKeyGBZQSYBTNIIABS-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylbutanamide
CID 54870634
2-[1-(2-bromophenyl)ethyl-methylamino]butanoic acid
CID 65067636
2-(N-acetyl-2,4-dichloroanilino)butanoic acid
CID 22492150
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-(2-methylpropyl)urea
CID 51934926
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
5-[1-(2,4-dichlorophenyl)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62963870
2-(2,4-dichlorophenyl)-N-methylpropanehydrazide
CID 116845828
3-[[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120110
(2S)-2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 119286052
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
CID 60735485
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid (CID 65067886) is 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid?
The InChIKey is GBZQSYBTNIIABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-4-12(13(17)18)16(3)8(2)10-6-5-9(14)7-11(10)15/h5-8,12H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid?
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 65067886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).