2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone

C16H22BrNO2 — CID 110008135

IUPAC2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
SMILESCc1cc(Br)ccc1CC(=O)N1CCCC(C)(CO)C1
InChIInChI=1S/C16H22BrNO2/c1-12-8-14(17)5-4-13(12)9-15(20)18-7-3-6-16(2,10-18)11-19/h4-5,8,19H,3,6-7,9-11H2,1-2H3
InChIKeyFJEMPDFXAOIELU-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.92
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone

2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone (PubChem CID 110008135) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
PubChem CID110008135
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
SMILESCc1cc(Br)ccc1CC(=O)N1CCCC(C)(CO)C1
InChIInChI=1S/C16H22BrNO2/c1-12-8-14(17)5-4-13(12)9-15(20)18-7-3-6-16(2,10-18)11-19/h4-5,8,19H,3,6-7,9-11H2,1-2H3
InChIKeyFJEMPDFXAOIELU-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 110007537
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 121409675
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530997
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 110774438

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone (CID 110008135) is 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone is Cc1cc(Br)ccc1CC(=O)N1CCCC(C)(CO)C1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is FJEMPDFXAOIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12-8-14(17)5-4-13(12)9-15(20)18-7-3-6-16(2,10-18)11-19/h4-5,8,19H,3,6-7,9-11H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone?
2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 340.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 110008135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).