1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one

C15H20BrNO2 — CID 116564329

IUPAC1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
SMILESCOc1ccc(CC(=O)CC2CCCNC2)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-19-15-5-4-11(9-14(15)16)7-13(18)8-12-3-2-6-17-10-12/h4-5,9,12,17H,2-3,6-8,10H2,1H3
InChIKeyGHXUXPJFXRYYRU-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.96
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one

1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one (PubChem CID 116564329) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
PubChem CID116564329
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
SMILESCOc1ccc(CC(=O)CC2CCCNC2)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-19-15-5-4-11(9-14(15)16)7-13(18)8-12-3-2-6-17-10-12/h4-5,9,12,17H,2-3,6-8,10H2,1H3
InChIKeyGHXUXPJFXRYYRU-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
CID 116563510
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
1-(4-iodophenyl)-3-piperidin-3-ylpropan-2-one
CID 116564283
1-(3,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-2-one;hydrochloride
CID 67928685
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625257
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone
CID 116917050
(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
CID 66245010
1-(3-hydroxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564113
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one (CID 116564329) is 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one is COc1ccc(CC(=O)CC2CCCNC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one?
The InChIKey is GHXUXPJFXRYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-19-15-5-4-11(9-14(15)16)7-13(18)8-12-3-2-6-17-10-12/h4-5,9,12,17H,2-3,6-8,10H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one?
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one has a molecular weight of 326.23 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one is sourced from PubChem (CID 116564329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).