[(6-bromo-2-pyridinyl)-methylamino] propanoate

C9H11BrN2O2 — CID 174651940

IUPAC[(6-bromo-2-pyridinyl)-methylamino] propanoate
SMILESCCC(=O)ON(C)c1cccc(Br)n1
InChIInChI=1S/C9H11BrN2O2/c1-3-9(13)14-12(2)8-6-4-5-7(10)11-8/h4-6H,3H2,1-2H3
InChIKeyKWZTVACODYMXSF-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.15
Rot. Bonds3

About [(6-bromo-2-pyridinyl)-methylamino] propanoate

[(6-bromo-2-pyridinyl)-methylamino] propanoate (PubChem CID 174651940) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is [(6-bromo-2-pyridinyl)-methylamino] propanoate.

Molecular Properties

Compound Name[(6-bromo-2-pyridinyl)-methylamino] propanoate
PubChem CID174651940
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name[(6-bromo-2-pyridinyl)-methylamino] propanoate
SMILESCCC(=O)ON(C)c1cccc(Br)n1
InChIInChI=1S/C9H11BrN2O2/c1-3-9(13)14-12(2)8-6-4-5-7(10)11-8/h4-6H,3H2,1-2H3
InChIKeyKWZTVACODYMXSF-UHFFFAOYSA-N
XLogP2.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-N,N-diethylpyridin-2-amine
CID 18696589
6-bromo-N,N-dimethylpyridin-2-amine
CID 14006062
6-(Di-Boc-amino)-2-bromopyridine
CID 16217971
Tert-butyl 2-[(6-bromopyridin-2-yl)amino]acetate
CID 166000456
6-bromo-N,N-di(propan-2-yl)pyridin-2-amine
CID 130153163
N-(6-Bromopyridin-2-yl)-2,2-dimethylpropanamide
CID 9921361
(6-Bromo-5-fluoro-pyridin-2-yl)-dimethyl-amine
CID 86670207
6-bromo-3-fluoro-N,N-dimethylpyridin-2-amine
CID 119085693
Methyl 1-(5-bromo-6-fluoro-2-pyridinyl)azetidine-3-carboxylate
CID 156275735
N-(6-bromo-2-pyridinyl)-2,2-difluoro-N-methylacetamide
CID 172214026
tert-butyl N-(6-bromo-5-fluoro-2-pyridinyl)-N-methylcarbamate
CID 176266074
3-(6-Bromopyridin-2-yl)-1,1-dimethylurea
CID 79153744

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-2-pyridinyl)-methylamino] propanoate?
The IUPAC name of [(6-bromo-2-pyridinyl)-methylamino] propanoate (CID 174651940) is [(6-bromo-2-pyridinyl)-methylamino] propanoate.
What is the SMILES notation for [(6-bromo-2-pyridinyl)-methylamino] propanoate?
The canonical SMILES for [(6-bromo-2-pyridinyl)-methylamino] propanoate is CCC(=O)ON(C)c1cccc(Br)n1.
What is the InChIKey of [(6-bromo-2-pyridinyl)-methylamino] propanoate?
The InChIKey is KWZTVACODYMXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-3-9(13)14-12(2)8-6-4-5-7(10)11-8/h4-6H,3H2,1-2H3.
What are the key properties of [(6-bromo-2-pyridinyl)-methylamino] propanoate?
[(6-bromo-2-pyridinyl)-methylamino] propanoate has a molecular weight of 259.10 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-2-pyridinyl)-methylamino] propanoate is sourced from PubChem (CID 174651940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).