4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid

C14H20BrNO3 — CID 115220273

IUPAC4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Br)cc1N(C)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO3/c1-14(2,8-13(17)18)9-16(3)11-7-10(15)5-6-12(11)19-4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyDOUGDEQYGBBGDJ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.39
Rot. Bonds6

About 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid

4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid (PubChem CID 115220273) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
PubChem CID115220273
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Br)cc1N(C)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H20BrNO3/c1-14(2,8-13(17)18)9-16(3)11-7-10(15)5-6-12(11)19-4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyDOUGDEQYGBBGDJ-UHFFFAOYSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135209
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220259
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163982
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933839
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
CID 90774089
3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
CID 115136466
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319
N-(5-bromo-2-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 115166038

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid (CID 115220273) is 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid is COc1ccc(Br)cc1N(C)CC(C)(C)CC(=O)O.
What is the InChIKey of 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid?
The InChIKey is DOUGDEQYGBBGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,8-13(17)18)9-16(3)11-7-10(15)5-6-12(11)19-4/h5-7H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid?
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).