3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid

C13H18BrNO3 — CID 116908055

IUPAC3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
SMILESCOc1ccc(C(C(C)C(=O)O)N(C)C)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-8(13(16)17)12(15(2)3)9-5-6-11(18-4)10(14)7-9/h5-8,12H,1-4H3,(H,16,17)
InChIKeyATDJGFFLOJWRLR-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.78
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid

3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid (PubChem CID 116908055) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
PubChem CID116908055
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
SMILESCOc1ccc(C(C(C)C(=O)O)N(C)C)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-8(13(16)17)12(15(2)3)9-5-6-11(18-4)10(14)7-9/h5-8,12H,1-4H3,(H,16,17)
InChIKeyATDJGFFLOJWRLR-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
CID 63688709
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
2-(3-bromo-4-methoxyphenyl)-2-chloro-N,N-dimethylacetamide
CID 62225534
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
CID 9001642
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid (CID 116908055) is 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid is COc1ccc(C(C(C)C(=O)O)N(C)C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid?
The InChIKey is ATDJGFFLOJWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(13(16)17)12(15(2)3)9-5-6-11(18-4)10(14)7-9/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid?
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid has a molecular weight of 316.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 116908055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).