5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene

C13H21N — CID 91393017

IUPAC5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCCCCC1=CN=CC2CC12C
InChIInChI=1S/C13H21N/c1-3-4-5-6-7-11-9-14-10-12-8-13(11,12)2/h9-10,12H,3-8H2,1-2H3
InChIKeyMMERVXOHGHIEFY-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.95
Rot. Bonds5

About 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene

5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 91393017) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene
PubChem CID91393017
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCCCCC1=CN=CC2CC12C
InChIInChI=1S/C13H21N/c1-3-4-5-6-7-11-9-14-10-12-8-13(11,12)2/h9-10,12H,3-8H2,1-2H3
InChIKeyMMERVXOHGHIEFY-UHFFFAOYSA-N
XLogP3.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Cyclooctyl-5-methyl-3,4-dihydropyridine
CID 56982808
4-Cyclohexyl-5-methyl-3,4-dihydropyridine
CID 57010115
4,5-Ditert-butyl-3,4-dihydropyridine
CID 117715662
N-[2-(2-butan-2-ylcyclopropyl)prop-1-enyl]ethanimine
CID 123256793
5-Ethyl-3-azabicyclo[5.1.0]octa-2,4-diene
CID 123356016
3,5-ditert-butyl-3-methyl-4H-pyridine
CID 123464050
(3S)-3-butan-2-yl-5-methyl-3,4-dihydropyridine
CID 130438726
5-methyl-6-propyl-4,5-dihydro-3H-azepine
CID 134187220
5,6-Dimethyl-3-azabicyclo[4.1.0]hepta-2,4-diene;ethane
CID 141779812
6-Ethenyl-5-prop-1-en-2-yl-3-azabicyclo[4.1.0]hepta-2,4-diene
CID 143041258
3-(2,2-Dimethylbutyl)-5-ethyl-4-methyl-3,4-dihydropyridine
CID 154973454
5-(3-Methylbutyl)-3,4-dihydropyridine
CID 155365942

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene (CID 91393017) is 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene is CCCCCCC1=CN=CC2CC12C.
What is the InChIKey of 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is MMERVXOHGHIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-3-4-5-6-7-11-9-14-10-12-8-13(11,12)2/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene?
5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 191.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 91393017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).