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

C14H17Cl2N — CID 45380183

IUPAC(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane
SMILESCCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2N/c1-2-3-10-11-7-17-8-14(10,11)9-4-5-12(15)13(16)6-9/h4-6,10-11,17H,2-3,7-8H2,1H3/t10-,11-,14-/m0/s1
InChIKeyVXAKZDFZAIJNGP-MJVIPROJSA-N
MW270.20 g/mol
LogP3.88
Rot. Bonds3

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

(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane (PubChem CID 45380183) has the molecular formula C14H17Cl2N and a molecular weight of 270.20 g/mol. Its IUPAC name is (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane
PubChem CID45380183
Molecular FormulaC14H17Cl2N
Molecular Weight270.20 g/mol
Exact Mass269.07
IUPAC Name(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane
SMILESCCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2N/c1-2-3-10-11-7-17-8-14(10,11)9-4-5-12(15)13(16)6-9/h4-6,10-11,17H,2-3,7-8H2,1H3/t10-,11-,14-/m0/s1
InChIKeyVXAKZDFZAIJNGP-MJVIPROJSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane (CID 45380183) is (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane is CCC[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-propyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VXAKZDFZAIJNGP-MJVIPROJSA-N. The full InChI is InChI=1S/C14H17Cl2N/c1-2-3-10-11-7-17-8-14(10,11)9-4-5-12(15)13(16)6-9/h4-6,10-11,17H,2-3,7-8H2,1H3/t10-,11-,14-/m0/s1.
What are the key properties of (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane?
(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 270.20 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45380183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).