1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine

C16H22ClN — CID 106838163

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine
SMILESCC(Cl)C1CCN(CC2Cc3ccccc32)CC1
InChIInChI=1S/C16H22ClN/c1-12(17)13-6-8-18(9-7-13)11-15-10-14-4-2-3-5-16(14)15/h2-5,12-13,15H,6-11H2,1H3
InChIKeyJNJWTWSDFKZEOH-UHFFFAOYSA-N
MW263.81 g/mol
LogP3.67
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine (PubChem CID 106838163) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine
PubChem CID106838163
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine
SMILESCC(Cl)C1CCN(CC2Cc3ccccc32)CC1
InChIInChI=1S/C16H22ClN/c1-12(17)13-6-8-18(9-7-13)11-15-10-14-4-2-3-5-16(14)15/h2-5,12-13,15H,6-11H2,1H3
InChIKeyJNJWTWSDFKZEOH-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-propan-2-ylpyrrolidin-3-amine
CID 66407796
2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-4-yl]ethanamine
CID 66417765
(3R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrrolidin-3-ol
CID 66394300
N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 66409309
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-4-carboximidamide
CID 66419716
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
N-methyl-1-[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]ethanamine
CID 63854126
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N,4-dimethylpiperidin-4-amine
CID 113283076
2-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 66419674
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine
CID 66394693
4-(1-chloroethyl)-1-(cyclopropylmethyl)piperidine
CID 106837974
1-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-4-yl]pyrazol-3-amine
CID 107109552

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine (CID 106838163) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine is CC(Cl)C1CCN(CC2Cc3ccccc32)CC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine?
The InChIKey is JNJWTWSDFKZEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN/c1-12(17)13-6-8-18(9-7-13)11-15-10-14-4-2-3-5-16(14)15/h2-5,12-13,15H,6-11H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine has a molecular weight of 263.81 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine is sourced from PubChem (CID 106838163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).