1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane

C21H38N2 — CID 126539906

IUPAC1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C(C)(C)CCN2CC3CC3(C(C)(C)C)C2)C1
InChIInChI=1S/C21H38N2/c1-7-22-12-17-11-21(17,15-22)19(5,6)8-9-23-13-16-10-20(16,14-23)18(2,3)4/h16-17H,7-15H2,1-6H3
InChIKeyBXZFLEDZLJQUSV-UHFFFAOYSA-N
MW318.55 g/mol
LogP4.11
Rot. Bonds5

About 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane

1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 126539906) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane
PubChem CID126539906
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C(C)(C)CCN2CC3CC3(C(C)(C)C)C2)C1
InChIInChI=1S/C21H38N2/c1-7-22-12-17-11-21(17,15-22)19(5,6)8-9-23-13-16-10-20(16,14-23)18(2,3)4/h16-17H,7-15H2,1-6H3
InChIKeyBXZFLEDZLJQUSV-UHFFFAOYSA-N
XLogP4.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane (CID 126539906) is 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane is CCN1CC2CC2(C(C)(C)CCN2CC3CC3(C(C)(C)C)C2)C1.
What is the InChIKey of 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is BXZFLEDZLJQUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-7-22-12-17-11-21(17,15-22)19(5,6)8-9-23-13-16-10-20(16,14-23)18(2,3)4/h16-17H,7-15H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane?
1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 318.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)-3-methylbutyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126539906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).