6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

C16H23N — CID 142421850

IUPAC6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(N2CC3C(C2)C3C(C)(C)C)cc1
InChIInChI=1S/C16H23N/c1-11-5-7-12(8-6-11)17-9-13-14(10-17)15(13)16(2,3)4/h5-8,13-15H,9-10H2,1-4H3
InChIKeyGKGCMSZUDJMOEP-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.72
Rot. Bonds1

About 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 142421850) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID142421850
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(N2CC3C(C2)C3C(C)(C)C)cc1
InChIInChI=1S/C16H23N/c1-11-5-7-12(8-6-11)17-9-13-14(10-17)15(13)16(2,3)4/h5-8,13-15H,9-10H2,1-4H3
InChIKeyGKGCMSZUDJMOEP-UHFFFAOYSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane (CID 142421850) is 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane is Cc1ccc(N2CC3C(C2)C3C(C)(C)C)cc1.
What is the InChIKey of 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is GKGCMSZUDJMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-11-5-7-12(8-6-11)17-9-13-14(10-17)15(13)16(2,3)4/h5-8,13-15H,9-10H2,1-4H3.
What are the key properties of 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane?
6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 229.37 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 142421850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).