3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one

C13H18BrN3O2 — CID 115626598

IUPAC3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCNCc1ccc(Br)cn1)N1CCOCC1
InChIInChI=1S/C13H18BrN3O2/c14-11-1-2-12(16-9-11)10-15-4-3-13(18)17-5-7-19-8-6-17/h1-2,9,15H,3-8,10H2
InChIKeyAJOLRNDSIXVPGE-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.18
Rot. Bonds5

About 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one

3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one (PubChem CID 115626598) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one
PubChem CID115626598
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCNCc1ccc(Br)cn1)N1CCOCC1
InChIInChI=1S/C13H18BrN3O2/c14-11-1-2-12(16-9-11)10-15-4-3-13(18)17-5-7-19-8-6-17/h1-2,9,15H,3-8,10H2
InChIKeyAJOLRNDSIXVPGE-UHFFFAOYSA-N
XLogP1.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 112692551
3-[(5-hydroxy-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 79775943
3-[(4-bromo-2-fluorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585099
3-[(5-bromo-3-fluoro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 104923813
3-[(4-hydroxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112685039
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115684306
3-[(1-tert-butyltriazol-4-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 103399375
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 102837365
(E)-N-[(5-bromo-2-pyridinyl)methyl]-4-morpholin-4-ylbut-2-enamide
CID 155168075
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 106817088
2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]furan-3-carboxylic acid
CID 103262999

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one (CID 115626598) is 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one is O=C(CCNCc1ccc(Br)cn1)N1CCOCC1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is AJOLRNDSIXVPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-11-1-2-12(16-9-11)10-15-4-3-13(18)17-5-7-19-8-6-17/h1-2,9,15H,3-8,10H2.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one?
3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 328.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 115626598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).