1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine

C16H22ClNO2 — CID 47006660

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
SMILESCCC1CCCCN1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H22ClNO2/c1-2-15-5-3-4-6-18(15)9-12-7-14(17)8-13-10-19-11-20-16(12)13/h7-8,15H,2-6,9-11H2,1H3
InChIKeyHQVRDTIOJOQVGL-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.97
Rot. Bonds3

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine (PubChem CID 47006660) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
PubChem CID47006660
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
SMILESCCC1CCCCN1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H22ClNO2/c1-2-15-5-3-4-6-18(15)9-12-7-14(17)8-13-10-19-11-20-16(12)13/h7-8,15H,2-6,9-11H2,1H3
InChIKeyHQVRDTIOJOQVGL-UHFFFAOYSA-N
XLogP3.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249921
2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 43045996
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
CID 116638621
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylpiperidin-4-amine
CID 115312982
(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 124838924
2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
CID 116638420
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
CID 112799650
(2R,6R)-4-[[(2R)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100855691
2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 51339351
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 37459118
(2R)-2-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 31689095

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine (CID 47006660) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine is CCC1CCCCN1Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine?
The InChIKey is HQVRDTIOJOQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-15-5-3-4-6-18(15)9-12-7-14(17)8-13-10-19-11-20-16(12)13/h7-8,15H,2-6,9-11H2,1H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine has a molecular weight of 295.81 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine is sourced from PubChem (CID 47006660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).