2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone

C13H18BrN3O — CID 112698994

IUPAC2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(Br)cnc1N(C)CC(=O)N1CCCC1
InChIInChI=1S/C13H18BrN3O/c1-10-7-11(14)8-15-13(10)16(2)9-12(18)17-5-3-4-6-17/h7-8H,3-6,9H2,1-2H3
InChIKeyFNMANDDPMXKGIV-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.21
Rot. Bonds3

About 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone

2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 112698994) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID112698994
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(Br)cnc1N(C)CC(=O)N1CCCC1
InChIInChI=1S/C13H18BrN3O/c1-10-7-11(14)8-15-13(10)16(2)9-12(18)17-5-3-4-6-17/h7-8H,3-6,9H2,1-2H3
InChIKeyFNMANDDPMXKGIV-UHFFFAOYSA-N
XLogP2.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]acetate
CID 79718647
1-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 133373725
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113255900
2-[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 63728798
ethyl 3-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]propanoate
CID 79718648
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 112699008
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]-1-pyrrolidin-1-ylethanone
CID 80799994
2-[(5-aminopyrimidin-2-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438253
2-[(6-amino-5-chloropyrimidin-4-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 106811767
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1H-pyridazin-6-one
CID 114393085
2-[(6-chloro-2,5-dimethylpyrimidin-4-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 55228921
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]acetate
CID 79718546

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone (CID 112698994) is 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone is Cc1cc(Br)cnc1N(C)CC(=O)N1CCCC1.
What is the InChIKey of 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is FNMANDDPMXKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10-7-11(14)8-15-13(10)16(2)9-12(18)17-5-3-4-6-17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 312.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 112698994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).