2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone

C14H18BrNO — CID 166638846

IUPAC2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
SMILESCc1cc(Br)ccc1CC(=O)N1CCCCC1
InChIInChI=1S/C14H18BrNO/c1-11-9-13(15)6-5-12(11)10-14(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyOETDWLJTKJCTJU-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone

2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone (PubChem CID 166638846) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
PubChem CID166638846
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
SMILESCc1cc(Br)ccc1CC(=O)N1CCCCC1
InChIInChI=1S/C14H18BrNO/c1-11-9-13(15)6-5-12(11)10-14(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyOETDWLJTKJCTJU-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
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
2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
CID 110008135
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
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-piperidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone (CID 166638846) is 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone is Cc1cc(Br)ccc1CC(=O)N1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone?
The InChIKey is OETDWLJTKJCTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11-9-13(15)6-5-12(11)10-14(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone?
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone has a molecular weight of 296.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 166638846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).