3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid

C11H15BrN2O2 — CID 104800316

IUPAC3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H15BrN2O2/c1-8(11(15)16)6-14(2)7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyJGBJIZWIQVEECD-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.00
Rot. Bonds5

About 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid

3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 104800316) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID104800316
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H15BrN2O2/c1-8(11(15)16)6-14(2)7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyJGBJIZWIQVEECD-UHFFFAOYSA-N
XLogP2.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
CID 104810121
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
CID 104797303

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid (CID 104800316) is 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1cncc(Br)c1)C(=O)O.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JGBJIZWIQVEECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8(11(15)16)6-14(2)7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 287.16 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 104800316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).