1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one

C14H18BrNO — CID 54975168

IUPAC1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one
SMILESCC1CN(C(C)c2ccc(Br)cc2)CCC1=O
InChIInChI=1S/C14H18BrNO/c1-10-9-16(8-7-14(10)17)11(2)12-3-5-13(15)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyJGERCHQHIYDVDD-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.42
Rot. Bonds2

About 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one

1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one (PubChem CID 54975168) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one
PubChem CID54975168
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one
SMILESCC1CN(C(C)c2ccc(Br)cc2)CCC1=O
InChIInChI=1S/C14H18BrNO/c1-10-9-16(8-7-14(10)17)11(2)12-3-5-13(15)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyJGERCHQHIYDVDD-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-one
CID 54975167
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperidin-4-one
CID 54975170
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119925286
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
2-(3-methyl-4-oxopiperidin-1-yl)propanoic acid
CID 114500310
1-[1-(4-bromophenyl)ethyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175168204
S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate
CID 86226755
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199158
(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 124512123
2-[4-[1-(4-bromophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66433752

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one (CID 54975168) is 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one is CC1CN(C(C)c2ccc(Br)cc2)CCC1=O.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one?
The InChIKey is JGERCHQHIYDVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-9-16(8-7-14(10)17)11(2)12-3-5-13(15)6-4-12/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one?
1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one has a molecular weight of 296.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 54975168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).