3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid

C13H18ClNO3 — CID 79628845

IUPAC3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cl)c(C)cc1NCC(C)(C)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-8-5-10(11(18-4)6-9(8)14)15-7-13(2,3)12(16)17/h5-6,15H,7H2,1-4H3,(H,16,17)
InChIKeyCSFPSURMWIZZIP-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.18
Rot. Bonds5

About 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid

3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid (PubChem CID 79628845) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
PubChem CID79628845
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cl)c(C)cc1NCC(C)(C)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-8-5-10(11(18-4)6-9(8)14)15-7-13(2,3)12(16)17/h5-6,15H,7H2,1-4H3,(H,16,17)
InChIKeyCSFPSURMWIZZIP-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
3-(5-chloro-2-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135121
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604853
N'-(5-chloro-2-methoxy-4-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199799
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
2-(4-chloro-2-methoxy-5-methylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 47123138
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630567
(2R)-2-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 103928289

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid (CID 79628845) is 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid is COc1cc(Cl)c(C)cc1NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid?
The InChIKey is CSFPSURMWIZZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8-5-10(11(18-4)6-9(8)14)15-7-13(2,3)12(16)17/h5-6,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid?
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid has a molecular weight of 271.74 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79628845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).