3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid

C14H21NO4 — CID 115136466

IUPAC3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(OC)c(N(C)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-14(2,13(16)17)9-15(3)11-8-10(18-4)6-7-12(11)19-5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyYKQLRRINQOXIKD-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds6

About 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid

3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid (PubChem CID 115136466) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
PubChem CID115136466
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(OC)c(N(C)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-14(2,13(16)17)9-15(3)11-8-10(18-4)6-7-12(11)19-5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyYKQLRRINQOXIKD-UHFFFAOYSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127836
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
N-(2,5-dimethoxyphenyl)-N-methyl-2-sulfanylacetamide
CID 115167004
4-(2,5-dimethoxy-N-methylanilino)butan-1-ol
CID 115217449
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855
methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174206
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
2-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120686315

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid (CID 115136466) is 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid is COc1ccc(OC)c(N(C)CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid?
The InChIKey is YKQLRRINQOXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,13(16)17)9-15(3)11-8-10(18-4)6-7-12(11)19-5/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid?
3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115136466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).