3-but-1-en-2-yl-1-ethyl-6-methylazepane

C13H25N — CID 167137388

IUPAC3-but-1-en-2-yl-1-ethyl-6-methylazepane
SMILESC=C(CC)C1CCC(C)CN(CC)C1
InChIInChI=1S/C13H25N/c1-5-12(4)13-8-7-11(3)9-14(6-2)10-13/h11,13H,4-10H2,1-3H3
InChIKeyZDHDYADMKAFBHA-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.32
Rot. Bonds3

About 3-but-1-en-2-yl-1-ethyl-6-methylazepane

3-but-1-en-2-yl-1-ethyl-6-methylazepane (PubChem CID 167137388) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 3-but-1-en-2-yl-1-ethyl-6-methylazepane.

Molecular Properties

Compound Name3-but-1-en-2-yl-1-ethyl-6-methylazepane
PubChem CID167137388
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name3-but-1-en-2-yl-1-ethyl-6-methylazepane
SMILESC=C(CC)C1CCC(C)CN(CC)C1
InChIInChI=1S/C13H25N/c1-5-12(4)13-8-7-11(3)9-14(6-2)10-13/h11,13H,4-10H2,1-3H3
InChIKeyZDHDYADMKAFBHA-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-but-1-en-2-yl-1-ethyl-6-methylazepane 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 3-but-1-en-2-yl-1-ethyl-6-methylazepane?
The IUPAC name of 3-but-1-en-2-yl-1-ethyl-6-methylazepane (CID 167137388) is 3-but-1-en-2-yl-1-ethyl-6-methylazepane.
What is the SMILES notation for 3-but-1-en-2-yl-1-ethyl-6-methylazepane?
The canonical SMILES for 3-but-1-en-2-yl-1-ethyl-6-methylazepane is C=C(CC)C1CCC(C)CN(CC)C1.
What is the InChIKey of 3-but-1-en-2-yl-1-ethyl-6-methylazepane?
The InChIKey is ZDHDYADMKAFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-5-12(4)13-8-7-11(3)9-14(6-2)10-13/h11,13H,4-10H2,1-3H3.
What are the key properties of 3-but-1-en-2-yl-1-ethyl-6-methylazepane?
3-but-1-en-2-yl-1-ethyl-6-methylazepane has a molecular weight of 195.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-1-ethyl-6-methylazepane is sourced from PubChem (CID 167137388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).