3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid

C13H19BrN2O2 — CID 104800425

IUPAC3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(Br)cn1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-12(2,11(17)18)13(3,4)16-8-10-6-5-9(14)7-15-10/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyWYSKLMBBJTVZEY-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.82
Rot. Bonds5

About 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 104800425) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID104800425
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(Br)cn1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-12(2,11(17)18)13(3,4)16-8-10-6-5-9(14)7-15-10/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyWYSKLMBBJTVZEY-UHFFFAOYSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid with MolForge

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Related Compounds

2-[(5-bromo-2-pyridinyl)methylamino]-2-methylbutan-1-ol
CID 64550786
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 113471098
2-[(5-bromo-2-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800667
4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid
CID 69336719
1-[2-[(5-bromo-2-pyridinyl)methylamino]phenyl]ethanone
CID 166438397
2-[(5-bromo-2-pyridinyl)methylamino]-N-ethyl-N-methylacetamide
CID 104923461
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
6-[[2-(4-bromophenyl)propan-2-ylamino]methyl]pyridin-3-ol
CID 79784008
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
2,2,3-trimethyl-3-(1,2-oxazol-4-ylmethylamino)butanoic acid
CID 65265210
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
N-[(5-bromo-2-pyridinyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656244

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 104800425) is 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1ccc(Br)cn1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is WYSKLMBBJTVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-12(2,11(17)18)13(3,4)16-8-10-6-5-9(14)7-15-10/h5-7,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 315.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 104800425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).