2-ethenyl-2-propylazepane

C11H21N — CID 79116609

IUPAC2-ethenyl-2-propylazepane
SMILESC=CC1(CCC)CCCCCN1
InChIInChI=1S/C11H21N/c1-3-8-11(4-2)9-6-5-7-10-12-11/h4,12H,2-3,5-10H2,1H3
InChIKeyYFMLVGKBGPLXDP-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.87
Rot. Bonds3

About 2-ethenyl-2-propylazepane

2-ethenyl-2-propylazepane (PubChem CID 79116609) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 2-ethenyl-2-propylazepane.

Molecular Properties

Compound Name2-ethenyl-2-propylazepane
PubChem CID79116609
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name2-ethenyl-2-propylazepane
SMILESC=CC1(CCC)CCCCCN1
InChIInChI=1S/C11H21N/c1-3-8-11(4-2)9-6-5-7-10-12-11/h4,12H,2-3,5-10H2,1H3
InChIKeyYFMLVGKBGPLXDP-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethenyl-2-propylazepane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-propylazepane?
The IUPAC name of 2-ethenyl-2-propylazepane (CID 79116609) is 2-ethenyl-2-propylazepane.
What is the SMILES notation for 2-ethenyl-2-propylazepane?
The canonical SMILES for 2-ethenyl-2-propylazepane is C=CC1(CCC)CCCCCN1.
What is the InChIKey of 2-ethenyl-2-propylazepane?
The InChIKey is YFMLVGKBGPLXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-3-8-11(4-2)9-6-5-7-10-12-11/h4,12H,2-3,5-10H2,1H3.
What are the key properties of 2-ethenyl-2-propylazepane?
2-ethenyl-2-propylazepane has a molecular weight of 167.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-propylazepane is sourced from PubChem (CID 79116609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).