1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one

C14H18ClNO — CID 117020944

IUPAC1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one
SMILESCc1cc(Cl)ccc1N1CC(=O)CCC1(C)C
InChIInChI=1S/C14H18ClNO/c1-10-8-11(15)4-5-13(10)16-9-12(17)6-7-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyACTVNBFEBUYUFX-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.60
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one

1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one (PubChem CID 117020944) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one
PubChem CID117020944
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one
SMILESCc1cc(Cl)ccc1N1CC(=O)CCC1(C)C
InChIInChI=1S/C14H18ClNO/c1-10-8-11(15)4-5-13(10)16-9-12(17)6-7-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyACTVNBFEBUYUFX-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one
CID 117025193
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
1-(4-chloro-2-methylphenyl)imidazolidine-2,4-dione
CID 15382317
6,6-dimethyl-1-(3-methylphenyl)piperidin-3-one
CID 117020919
1-(2,5-dimethoxyphenyl)-6,6-dimethylpiperidin-3-one
CID 117020960
1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018322
4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
CID 117024064
[1-(4-chloro-2-methylphenyl)-2,2-dimethylpyrrolidin-3-yl]methanamine
CID 117017658
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342
2-(4-chloro-2-methylphenyl)-1,3-dihydroisoindole
CID 954409
(2S)-1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 118705031
5-chloro-3-hydroxy-3-methylspiro[1H-indene-2,4'-cyclohexane]-1'-one
CID 159045261

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one (CID 117020944) is 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one is Cc1cc(Cl)ccc1N1CC(=O)CCC1(C)C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one?
The InChIKey is ACTVNBFEBUYUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-8-11(15)4-5-13(10)16-9-12(17)6-7-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one?
1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one has a molecular weight of 251.76 g/mol, XLogP of 3.60, 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)-6,6-dimethylpiperidin-3-one is sourced from PubChem (CID 117020944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).