1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C18H25Cl2NO — CID 139709502

IUPAC1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESClc1ccc(COCCC2CCCN3CCCCC23)cc1Cl
InChIInChI=1S/C18H25Cl2NO/c19-16-7-6-14(12-17(16)20)13-22-11-8-15-4-3-10-21-9-2-1-5-18(15)21/h6-7,12,15,18H,1-5,8-11,13H2
InChIKeyLABZMNNSPZQKIH-UHFFFAOYSA-N
MW342.31 g/mol
LogP5.16
Rot. Bonds5

About 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 139709502) has the molecular formula C18H25Cl2NO and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID139709502
Molecular FormulaC18H25Cl2NO
Molecular Weight342.31 g/mol
Exact Mass341.13
IUPAC Name1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESClc1ccc(COCCC2CCCN3CCCCC23)cc1Cl
InChIInChI=1S/C18H25Cl2NO/c19-16-7-6-14(12-17(16)20)13-22-11-8-15-4-3-10-21-9-2-1-5-18(15)21/h6-7,12,15,18H,1-5,8-11,13H2
InChIKeyLABZMNNSPZQKIH-UHFFFAOYSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
CID 11874209
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 18930457
N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine
CID 18930461
2-[2-[(3,4-dichlorophenyl)methoxy]ethoxy]ethanamine
CID 82352780
2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide
CID 6712725
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
(8aR)-1-[2-(3,4-dichlorophenyl)ethyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridine
CID 22878400
1,2-dichloro-4-[(2-chlorocyclohexyl)methyl]benzene
CID 63461674
(2S)-2-[(3,4-dichlorophenyl)methoxymethyl]pyrrolidine
CID 35754010
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethanamine;dihydrochloride
CID 50944349
[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanamine;hydrochloride
CID 119056746

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 139709502) is 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Clc1ccc(COCCC2CCCN3CCCCC23)cc1Cl.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is LABZMNNSPZQKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO/c19-16-7-6-14(12-17(16)20)13-22-11-8-15-4-3-10-21-9-2-1-5-18(15)21/h6-7,12,15,18H,1-5,8-11,13H2.
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 342.31 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 139709502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).