2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid

C13H19NO3 — CID 115127742

IUPAC2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid
SMILESCOc1cc(C)c(C)cc1NC(C)(C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-8-6-10(11(17-5)7-9(8)2)14-13(3,4)12(15)16/h6-7,14H,1-5H3,(H,15,16)
InChIKeyITHRDPVNTHYIEO-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.59
Rot. Bonds4

About 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid

2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid (PubChem CID 115127742) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid
PubChem CID115127742
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid
SMILESCOc1cc(C)c(C)cc1NC(C)(C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-8-6-10(11(17-5)7-9(8)2)14-13(3,4)12(15)16/h6-7,14H,1-5H3,(H,15,16)
InChIKeyITHRDPVNTHYIEO-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
CID 115127764
2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
CID 115127771
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
2-[(2-methoxy-4,5-dimethylphenyl)carbamoyl]-5-(methylcarbamoyl)terephthalic acid
CID 159071546
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
2-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
2-(4-fluoro-2-methylanilino)-2-methylpropanoic acid
CID 82236348
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 61261520
N-(2-methoxy-4,5-dimethylphenyl)propanamide
CID 110776816
4-amino-N-(2-methoxy-4,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 115157186
2-amino-3-(2-methoxy-4,5-dimethylanilino)-3-oxopropanoic acid
CID 115179086
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid (CID 115127742) is 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid is COc1cc(C)c(C)cc1NC(C)(C)C(=O)O.
What is the InChIKey of 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid?
The InChIKey is ITHRDPVNTHYIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-6-10(11(17-5)7-9(8)2)14-13(3,4)12(15)16/h6-7,14H,1-5H3,(H,15,16).
What are the key properties of 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid?
2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 115127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).