1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one

C14H18ClNO — CID 117025193

IUPAC1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one
SMILESCc1cc(Cl)ccc1N1CCC(C)(C)C(=O)C1
InChIInChI=1S/C14H18ClNO/c1-10-8-11(15)4-5-12(10)16-7-6-14(2,3)13(17)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHPMHUZQJSYJBOB-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.45
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one

1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one (PubChem CID 117025193) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one
PubChem CID117025193
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one
SMILESCc1cc(Cl)ccc1N1CCC(C)(C)C(=O)C1
InChIInChI=1S/C14H18ClNO/c1-10-8-11(15)4-5-12(10)16-7-6-14(2,3)13(17)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHPMHUZQJSYJBOB-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxy-5-methylphenyl)-4,4-dimethylpiperidin-3-one
CID 117025206
1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one
CID 117020944
1-(4-chloro-2-methylphenyl)imidazolidine-2,4-dione
CID 15382317
2-(4-chloro-2-methylphenyl)-1,3-dihydroisoindole
CID 954409
3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
CID 117012987
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
1-(4-bromophenyl)-4,4-dimethylpiperidin-3-one
CID 117025199
1-(4-chloro-2-methylphenyl)-N,3,3-trimethylpiperidin-4-amine
CID 117024465
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 143462130
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
[1-(4-chloro-2-methylphenyl)-2,2-dimethylpyrrolidin-3-yl]methanamine
CID 117017658

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one (CID 117025193) is 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one is Cc1cc(Cl)ccc1N1CCC(C)(C)C(=O)C1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one?
The InChIKey is HPMHUZQJSYJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-8-11(15)4-5-12(10)16-7-6-14(2,3)13(17)9-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one?
1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one has a molecular weight of 251.76 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one is sourced from PubChem (CID 117025193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).