3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane

C21H38N2 — CID 129146196

IUPAC3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(CCN1CC2C(CCC(C)(C)C)C2C1)CN1CC2CC2C1
InChIInChI=1S/C21H38N2/c1-15(10-23-11-16-9-17(16)12-23)6-8-22-13-19-18(20(19)14-22)5-7-21(2,3)4/h15-20H,5-14H2,1-4H3
InChIKeyQUFGGZXKAMVMIG-UHFFFAOYSA-N
MW318.55 g/mol
LogP3.97
Rot. Bonds7

About 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane

3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 129146196) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
PubChem CID129146196
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(CCN1CC2C(CCC(C)(C)C)C2C1)CN1CC2CC2C1
InChIInChI=1S/C21H38N2/c1-15(10-23-11-16-9-17(16)12-23)6-8-22-13-19-18(20(19)14-22)5-7-21(2,3)4/h15-20H,5-14H2,1-4H3
InChIKeyQUFGGZXKAMVMIG-UHFFFAOYSA-N
XLogP3.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane (CID 129146196) is 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane is CC(CCN1CC2C(CCC(C)(C)C)C2C1)CN1CC2CC2C1.
What is the InChIKey of 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is QUFGGZXKAMVMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-15(10-23-11-16-9-17(16)12-23)6-8-22-13-19-18(20(19)14-22)5-7-21(2,3)4/h15-20H,5-14H2,1-4H3.
What are the key properties of 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 318.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129146196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).