4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine

C20H27Cl2N — CID 151591203

IUPAC4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine
SMILESCC1(C)CCC(CC2CCNCC2)=C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2N/c1-20(2)8-5-16(11-14-6-9-23-10-7-14)17(13-20)15-3-4-18(21)19(22)12-15/h3-4,12,14,23H,5-11,13H2,1-2H3
InChIKeyQINQHWMBQDGCSY-UHFFFAOYSA-N
MW352.35 g/mol
LogP6.35
Rot. Bonds3

About 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine

4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine (PubChem CID 151591203) has the molecular formula C20H27Cl2N and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine
PubChem CID151591203
Molecular FormulaC20H27Cl2N
Molecular Weight352.35 g/mol
Exact Mass351.15
IUPAC Name4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine
SMILESCC1(C)CCC(CC2CCNCC2)=C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2N/c1-20(2)8-5-16(11-14-6-9-23-10-7-14)17(13-20)15-3-4-18(21)19(22)12-15/h3-4,12,14,23H,5-11,13H2,1-2H3
InChIKeyQINQHWMBQDGCSY-UHFFFAOYSA-N
XLogP6.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine?
The IUPAC name of 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine (CID 151591203) is 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine.
What is the SMILES notation for 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine?
The canonical SMILES for 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine is CC1(C)CCC(CC2CCNCC2)=C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine?
The InChIKey is QINQHWMBQDGCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N/c1-20(2)8-5-16(11-14-6-9-23-10-7-14)17(13-20)15-3-4-18(21)19(22)12-15/h3-4,12,14,23H,5-11,13H2,1-2H3.
What are the key properties of 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine?
4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine has a molecular weight of 352.35 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dichlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidine is sourced from PubChem (CID 151591203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).