6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane

C21H25N — CID 153307051

IUPAC6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2CN(c3cccc(-c4ccccc4)c3)CC21
InChIInChI=1S/C21H25N/c1-21(2,3)20-18-13-22(14-19(18)20)17-11-7-10-16(12-17)15-8-5-4-6-9-15/h4-12,18-20H,13-14H2,1-3H3
InChIKeyDYVARNJISPPVFU-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.08
Rot. Bonds2

About 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane

6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 153307051) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID153307051
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2CN(c3cccc(-c4ccccc4)c3)CC21
InChIInChI=1S/C21H25N/c1-21(2,3)20-18-13-22(14-19(18)20)17-11-7-10-16(12-17)15-8-5-4-6-9-15/h4-12,18-20H,13-14H2,1-3H3
InChIKeyDYVARNJISPPVFU-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane (CID 153307051) is 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1C2CN(c3cccc(-c4ccccc4)c3)CC21.
What is the InChIKey of 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is DYVARNJISPPVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-21(2,3)20-18-13-22(14-19(18)20)17-11-7-10-16(12-17)15-8-5-4-6-9-15/h4-12,18-20H,13-14H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane?
6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 291.44 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 153307051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).