4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid

C16H23Cl2NO2 — CID 122127278

IUPAC4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid
SMILESCCC(Cc1ccc(Cl)cc1Cl)NCCC(C)(C)C(=O)O
InChIInChI=1S/C16H23Cl2NO2/c1-4-13(19-8-7-16(2,3)15(20)21)9-11-5-6-12(17)10-14(11)18/h5-6,10,13,19H,4,7-9H2,1-3H3,(H,20,21)
InChIKeySJOYWQGQRIYOOO-UHFFFAOYSA-N
MW332.27 g/mol
LogP4.41
Rot. Bonds8

About 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid

4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127278) has the molecular formula C16H23Cl2NO2 and a molecular weight of 332.27 g/mol. Its IUPAC name is 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid
PubChem CID122127278
Molecular FormulaC16H23Cl2NO2
Molecular Weight332.27 g/mol
Exact Mass331.11
IUPAC Name4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid
SMILESCCC(Cc1ccc(Cl)cc1Cl)NCCC(C)(C)C(=O)O
InChIInChI=1S/C16H23Cl2NO2/c1-4-13(19-8-7-16(2,3)15(20)21)9-11-5-6-12(17)10-14(11)18/h5-6,10,13,19H,4,7-9H2,1-3H3,(H,20,21)
InChIKeySJOYWQGQRIYOOO-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 28532239
1-(2,4-dichlorophenyl)-N-ethyl-5,5-dimethylhexan-2-amine
CID 63413199
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
methyl 4-(2,4-dichlorophenyl)-3-(ethylamino)butanoate
CID 82351330
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid
CID 122127141
N-[1-(2,4-dichlorophenyl)propan-2-yl]-2-methylbutanamide
CID 60619061
1-(2,4-dichlorophenyl)-N-propylhex-4-yn-2-amine
CID 62309590
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid (CID 122127278) is 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid is CCC(Cc1ccc(Cl)cc1Cl)NCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid?
The InChIKey is SJOYWQGQRIYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO2/c1-4-13(19-8-7-16(2,3)15(20)21)9-11-5-6-12(17)10-14(11)18/h5-6,10,13,19H,4,7-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid?
4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid has a molecular weight of 332.27 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).