(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane

C15H19Cl2NO — CID 45378248

IUPAC(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane
SMILESCCOCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO/c1-2-19-6-5-11-12-8-18-9-15(11,12)10-3-4-13(16)14(17)7-10/h3-4,7,11-12,18H,2,5-6,8-9H2,1H3/t11-,12-,15-/m0/s1
InChIKeyBWQFRVKQDHYVEW-HUBLWGQQSA-N
MW300.23 g/mol
LogP3.51
Rot. Bonds5

About (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane

(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45378248) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45378248
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane
SMILESCCOCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO/c1-2-19-6-5-11-12-8-18-9-15(11,12)10-3-4-13(16)14(17)7-10/h3-4,7,11-12,18H,2,5-6,8-9H2,1H3/t11-,12-,15-/m0/s1
InChIKeyBWQFRVKQDHYVEW-HUBLWGQQSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane (CID 45378248) is (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane is CCOCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BWQFRVKQDHYVEW-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-2-19-6-5-11-12-8-18-9-15(11,12)10-3-4-13(16)14(17)7-10/h3-4,7,11-12,18H,2,5-6,8-9H2,1H3/t11-,12-,15-/m0/s1.
What are the key properties of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 300.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45378248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).