2-(3,5-dimethylanilino)-2-methylbutanoic acid

C13H19NO2 — CID 71564852

IUPAC2-(3,5-dimethylanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-5-13(4,12(15)16)14-11-7-9(2)6-10(3)8-11/h6-8,14H,5H2,1-4H3,(H,15,16)
InChIKeySVHMVDRKQIYANR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.97
Rot. Bonds4

About 2-(3,5-dimethylanilino)-2-methylbutanoic acid

2-(3,5-dimethylanilino)-2-methylbutanoic acid (PubChem CID 71564852) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-2-methylbutanoic acid
PubChem CID71564852
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(3,5-dimethylanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-5-13(4,12(15)16)14-11-7-9(2)6-10(3)8-11/h6-8,14H,5H2,1-4H3,(H,15,16)
InChIKeySVHMVDRKQIYANR-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
CID 79044451
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
CID 114997572
2-(2,6-dimethylanilino)-2-methylbutanoic acid
CID 70558960
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid
CID 79798787
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
2-(2-bromoanilino)-2-methylbutanoic acid
CID 60994535
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(3,5-dimethylanilino)-2-methylbutanoic acid (CID 71564852) is 2-(3,5-dimethylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3,5-dimethylanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(3,5-dimethylanilino)-2-methylbutanoic acid is CCC(C)(Nc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-(3,5-dimethylanilino)-2-methylbutanoic acid?
The InChIKey is SVHMVDRKQIYANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-13(4,12(15)16)14-11-7-9(2)6-10(3)8-11/h6-8,14H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-(3,5-dimethylanilino)-2-methylbutanoic acid?
2-(3,5-dimethylanilino)-2-methylbutanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 71564852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).