3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid

C12H16ClNO3 — CID 79630107

IUPAC3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Cl)cc1NCC(C)(C)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-12(2,11(15)16)7-14-9-6-8(13)4-5-10(9)17-3/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyPKXRMPFFDDDHJL-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.87
Rot. Bonds5

About 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid

3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid (PubChem CID 79630107) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
PubChem CID79630107
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Cl)cc1NCC(C)(C)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-12(2,11(15)16)7-14-9-6-8(13)4-5-10(9)17-3/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyPKXRMPFFDDDHJL-UHFFFAOYSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
CID 119187451
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
2-(5-chloro-2-methoxyanilino)-N,N-dimethylacetamide
CID 28578226
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879
2-[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62822492
(5-chloro-2-methoxyphenyl)hydrazine;oxalic acid
CID 175007834

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid (CID 79630107) is 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid is COc1ccc(Cl)cc1NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid?
The InChIKey is PKXRMPFFDDDHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,11(15)16)7-14-9-6-8(13)4-5-10(9)17-3/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid?
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79630107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).