3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid

C16H25NO2 — CID 115250292

IUPAC3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid
SMILESCc1ccc(N(C)CC(C(=O)O)C(C)C)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-10(2)14(16(18)19)9-17(6)15-8-7-11(3)12(4)13(15)5/h7-8,10,14H,9H2,1-6H3,(H,18,19)
InChIKeyZNSTUNWCKYXQLF-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.40
Rot. Bonds5

About 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid

3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid (PubChem CID 115250292) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid
PubChem CID115250292
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid
SMILESCc1ccc(N(C)CC(C(=O)O)C(C)C)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-10(2)14(16(18)19)9-17(6)15-8-7-11(3)12(4)13(15)5/h7-8,10,14H,9H2,1-6H3,(H,18,19)
InChIKeyZNSTUNWCKYXQLF-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanenitrile
CID 115254418
3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
CID 116930728
2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250269
methyl 3-(N,2,3,4-tetramethylanilino)propanoate
CID 115232358
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
CID 115250258
2-(N,2,3,4-tetramethylanilino)acetaldehyde
CID 115222854
2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid
CID 115250265
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
ethyl-(2,3,4-trimethylphenyl)carbamic acid
CID 57360531

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid (CID 115250292) is 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid is Cc1ccc(N(C)CC(C(=O)O)C(C)C)c(C)c1C.
What is the InChIKey of 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid?
The InChIKey is ZNSTUNWCKYXQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)14(16(18)19)9-17(6)15-8-7-11(3)12(4)13(15)5/h7-8,10,14H,9H2,1-6H3,(H,18,19).
What are the key properties of 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid?
3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid is sourced from PubChem (CID 115250292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).