3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid

C13H18BrNO3 — CID 79629204

IUPAC3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCNCc1ccc(OCC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,12(16)17)8-18-11-5-4-9(7-15-3)6-10(11)14/h4-6,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyWXKJDHGETYMUOJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.66
Rot. Bonds6

About 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid

3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79629204) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79629204
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCNCc1ccc(OCC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,12(16)17)8-18-11-5-4-9(7-15-3)6-10(11)14/h4-6,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyWXKJDHGETYMUOJ-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 63044978
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
1-[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]-N-methylmethanamine
CID 63044631
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628830
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 63045317
2-[2-bromo-4-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 63045841
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
1-[3-bromo-4-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 55145987
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid (CID 79629204) is 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid is CNCc1ccc(OCC(C)(C)C(=O)O)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is WXKJDHGETYMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,12(16)17)8-18-11-5-4-9(7-15-3)6-10(11)14/h4-6,15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid?
3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 316.20 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).