(1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

C18H23Cl2NO — CID 45380065

IUPAC(1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCCC2)cc1Cl
InChIInChI=1S/C18H23Cl2NO/c19-16-7-6-12(8-17(16)20)18-11-21-9-14(18)15(18)10-22-13-4-2-1-3-5-13/h6-8,13-15,21H,1-5,9-11H2/t14-,15-,18+/m0/s1
InChIKeySUHBXDPETHQPJC-RLFYNMQTSA-N
MW340.29 g/mol
LogP4.43
Rot. Bonds4

About (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

(1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45380065) has the molecular formula C18H23Cl2NO and a molecular weight of 340.29 g/mol. Its IUPAC name is (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45380065
Molecular FormulaC18H23Cl2NO
Molecular Weight340.29 g/mol
Exact Mass339.12
IUPAC Name(1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCCC2)cc1Cl
InChIInChI=1S/C18H23Cl2NO/c19-16-7-6-12(8-17(16)20)18-11-21-9-14(18)15(18)10-22-13-4-2-1-3-5-13/h6-8,13-15,21H,1-5,9-11H2/t14-,15-,18+/m0/s1
InChIKeySUHBXDPETHQPJC-RLFYNMQTSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

Rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24802842
6-(3,4-Dichlorophenyl)-1-[1-(methyloxy)-3-buten-1-YL]-3-azabicyclo[4.1.0]heptane (diastereomeric mix)
CID 49799108
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025581
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025776
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025778
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025782
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025977
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025978
(1S,5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025979
exo-6-[(Cyclobutyloxy)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210603
exo-6-(3,4-Dichlorophenyl)-6-{[(2,2,2-trifluoroethyl)oxy]methyl}-3-azabicyclo[3.1.0]hexane
CID 25210604

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 45380065) is (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCCC2)cc1Cl.
What is the InChIKey of (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is SUHBXDPETHQPJC-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H23Cl2NO/c19-16-7-6-12(8-17(16)20)18-11-21-9-14(18)15(18)10-22-13-4-2-1-3-5-13/h6-8,13-15,21H,1-5,9-11H2/t14-,15-,18+/m0/s1.
What are the key properties of (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 340.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(cyclohexyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45380065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).