3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one

C16H22BrNO — CID 127122318

IUPAC3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCCC(C)N1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C16H22BrNO/c1-12-5-3-6-13(2)18(12)16(19)10-9-14-7-4-8-15(17)11-14/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3
InChIKeyJTNPQKOMTDBRKX-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.17
Rot. Bonds3

About 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one

3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 127122318) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
PubChem CID127122318
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCCC(C)N1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C16H22BrNO/c1-12-5-3-6-13(2)18(12)16(19)10-9-14-7-4-8-15(17)11-14/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3
InChIKeyJTNPQKOMTDBRKX-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 43309137
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124691321
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
3-(3-bromophenyl)propanamide;ethane
CID 91218964
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
3-(3-bromophenyl)propanamide
CID 20823841
3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116636402

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one (CID 127122318) is 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one is CC1CCCC(C)N1C(=O)CCc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is JTNPQKOMTDBRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-5-3-6-13(2)18(12)16(19)10-9-14-7-4-8-15(17)11-14/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 127122318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).