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

C14H17Cl2NO — CID 25025581

IUPAC(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m0/s1
InChIKeyIBZJKEOJOGAMGJ-COPLHBTASA-N
MW286.20 g/mol
LogP3.12
Rot. Bonds4

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

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25025581) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25025581
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m0/s1
InChIKeyIBZJKEOJOGAMGJ-COPLHBTASA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.12
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-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 25025581) is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane is CCOC[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-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is IBZJKEOJOGAMGJ-COPLHBTASA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m0/s1.
What are the key properties of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 286.20 g/mol, XLogP of 3.12, 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-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25025581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).