3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid

C16H25NO3 — CID 82539311

IUPAC3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid
SMILESCc1cc(OC(C)(C)C)ccc1NC(C(=O)O)C(C)C
InChIInChI=1S/C16H25NO3/c1-10(2)14(15(18)19)17-13-8-7-12(9-11(13)3)20-16(4,5)6/h7-10,14,17H,1-6H3,(H,18,19)
InChIKeyMCTPURFFFZMWPP-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.69
Rot. Bonds5

About 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid

3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid (PubChem CID 82539311) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid
PubChem CID82539311
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid
SMILESCc1cc(OC(C)(C)C)ccc1NC(C(=O)O)C(C)C
InChIInChI=1S/C16H25NO3/c1-10(2)14(15(18)19)17-13-8-7-12(9-11(13)3)20-16(4,5)6/h7-10,14,17H,1-6H3,(H,18,19)
InChIKeyMCTPURFFFZMWPP-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
CID 133230852
2-methyl-4-[(2-methylpropan-2-yl)oxy]-N-phenylaniline
CID 82537405
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(2,4,6-trimethylphenyl)methanone
CID 141016400
1-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 58660022
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670
4-methoxy-2-methyl-N-[(2S)-3-methylbutan-2-yl]aniline
CID 94885289
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
tert-butyl 2-(2,4-dimethylanilino)propanoate
CID 66337211

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid (CID 82539311) is 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid is Cc1cc(OC(C)(C)C)ccc1NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid?
The InChIKey is MCTPURFFFZMWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)14(15(18)19)17-13-8-7-12(9-11(13)3)20-16(4,5)6/h7-10,14,17H,1-6H3,(H,18,19).
What are the key properties of 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid?
3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid is sourced from PubChem (CID 82539311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).