3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid

C12H15Br2NO2 — CID 122046994

IUPAC3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H15Br2NO2/c1-8(12(16)17)6-15(2)7-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyOETYVGLFIMGNDB-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.36
Rot. Bonds5

About 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122046994) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID122046994
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Name3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H15Br2NO2/c1-8(12(16)17)6-15(2)7-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyOETYVGLFIMGNDB-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
2-[(3,5-dibromophenyl)methyl-methylamino]ethanol
CID 107972037
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 122046994) is 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1cc(Br)cc(Br)c1)C(=O)O.
What is the InChIKey of 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OETYVGLFIMGNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-8(12(16)17)6-15(2)7-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 365.07 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122046994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).