(1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

C15H19Cl2N — CID 58854716

IUPAC(1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCCCN1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2N/c1-2-3-6-18-9-12-8-15(12,10-18)11-4-5-13(16)14(17)7-11/h4-5,7,12H,2-3,6,8-10H2,1H3/t12?,15-/m1/s1
InChIKeyARMJFBWEHFAODY-WPZCJLIBSA-N
MW284.23 g/mol
LogP4.37
Rot. Bonds4

About (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

(1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 58854716) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID58854716
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name(1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCCCN1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2N/c1-2-3-6-18-9-12-8-15(12,10-18)11-4-5-13(16)14(17)7-11/h4-5,7,12H,2-3,6,8-10H2,1H3/t12?,15-/m1/s1
InChIKeyARMJFBWEHFAODY-WPZCJLIBSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 58854716) is (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is CCCCN1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is ARMJFBWEHFAODY-WPZCJLIBSA-N. The full InChI is InChI=1S/C15H19Cl2N/c1-2-3-6-18-9-12-8-15(12,10-18)11-4-5-13(16)14(17)7-11/h4-5,7,12H,2-3,6,8-10H2,1H3/t12?,15-/m1/s1.
What are the key properties of (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 284.23 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-butyl-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 58854716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).