2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane

C9H17N — CID 548753

IUPAC2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane
SMILESCC1CC(C)(C)CC2NC12
InChIInChI=1S/C9H17N/c1-6-4-9(2,3)5-7-8(6)10-7/h6-8,10H,4-5H2,1-3H3
InChIKeyAOVHRJANQJKKGV-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.78
Rot. Bonds

About 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane

2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane (PubChem CID 548753) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane
PubChem CID548753
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane
SMILESCC1CC(C)(C)CC2NC12
InChIInChI=1S/C9H17N/c1-6-4-9(2,3)5-7-8(6)10-7/h6-8,10H,4-5H2,1-3H3
InChIKeyAOVHRJANQJKKGV-UHFFFAOYSA-N
XLogP1.78
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane?
The IUPAC name of 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane (CID 548753) is 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane is CC1CC(C)(C)CC2NC12.
What is the InChIKey of 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane?
The InChIKey is AOVHRJANQJKKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-6-4-9(2,3)5-7-8(6)10-7/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane?
2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane has a molecular weight of 139.24 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 548753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).