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

C15H19Cl2NO — CID 25025782

IUPAC(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO/c1-9(2)19-7-12-11-6-18-8-15(11,12)10-3-4-13(16)14(17)5-10/h3-5,9,11-12,18H,6-8H2,1-2H3/t11-,12-,15+/m0/s1
InChIKeyJNLXUEPMJIMNHM-SLEUVZQESA-N
MW300.23 g/mol
LogP3.51
Rot. Bonds4

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

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25025782) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25025782
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO/c1-9(2)19-7-12-11-6-18-8-15(11,12)10-3-4-13(16)14(17)5-10/h3-5,9,11-12,18H,6-8H2,1-2H3/t11-,12-,15+/m0/s1
InChIKeyJNLXUEPMJIMNHM-SLEUVZQESA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane (CID 25025782) is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane is CC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is JNLXUEPMJIMNHM-SLEUVZQESA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-9(2)19-7-12-11-6-18-8-15(11,12)10-3-4-13(16)14(17)5-10/h3-5,9,11-12,18H,6-8H2,1-2H3/t11-,12-,15+/m0/s1.
What are the key properties of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 300.23 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25025782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).