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

C12H16BrNO3 — CID 79624596

IUPAC3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Br)c(NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H16BrNO3/c1-12(2,11(15)16)7-14-10-6-8(17-3)4-5-9(10)13/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyKWLFHSHNVCFBFX-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.98
Rot. Bonds5

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

3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid (PubChem CID 79624596) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
PubChem CID79624596
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Br)c(NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H16BrNO3/c1-12(2,11(15)16)7-14-10-6-8(17-3)4-5-9(10)13/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyKWLFHSHNVCFBFX-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-methoxyanilino)-1-piperidin-1-ylethanone
CID 62401443
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428951
4-(2-bromo-5-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77069992
2,6-dibromo-4-[(2-bromo-5-methoxyanilino)methyl]phenol
CID 107740862
4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103252633
3-(2-bromo-5-methoxyanilino)-2-methylpropan-1-ol
CID 115872019
3-[(2-bromo-5-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071461
2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 65323999
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid (CID 79624596) is 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid is COc1ccc(Br)c(NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid?
The InChIKey is KWLFHSHNVCFBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,11(15)16)7-14-10-6-8(17-3)4-5-9(10)13/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid?
3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).