2-ethyl-3-pent-4-enyl-4H-azepine

C13H19N — CID 167265018

IUPAC2-ethyl-3-pent-4-enyl-4H-azepine
SMILESC=CCCCC1=C(CC)N=CC=CC1
InChIInChI=1S/C13H19N/c1-3-5-6-9-12-10-7-8-11-14-13(12)4-2/h3,7-8,11H,1,4-6,9-10H2,2H3
InChIKeyYRAALOYCWZDQRU-UHFFFAOYSA-N
MW189.30 g/mol
LogP4.04
Rot. Bonds5

About 2-ethyl-3-pent-4-enyl-4H-azepine

2-ethyl-3-pent-4-enyl-4H-azepine (PubChem CID 167265018) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-ethyl-3-pent-4-enyl-4H-azepine.

Molecular Properties

Compound Name2-ethyl-3-pent-4-enyl-4H-azepine
PubChem CID167265018
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-ethyl-3-pent-4-enyl-4H-azepine
SMILESC=CCCCC1=C(CC)N=CC=CC1
InChIInChI=1S/C13H19N/c1-3-5-6-9-12-10-7-8-11-14-13(12)4-2/h3,7-8,11H,1,4-6,9-10H2,2H3
InChIKeyYRAALOYCWZDQRU-UHFFFAOYSA-N
XLogP4.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-pent-4-enyl-4H-azepine?
The IUPAC name of 2-ethyl-3-pent-4-enyl-4H-azepine (CID 167265018) is 2-ethyl-3-pent-4-enyl-4H-azepine.
What is the SMILES notation for 2-ethyl-3-pent-4-enyl-4H-azepine?
The canonical SMILES for 2-ethyl-3-pent-4-enyl-4H-azepine is C=CCCCC1=C(CC)N=CC=CC1.
What is the InChIKey of 2-ethyl-3-pent-4-enyl-4H-azepine?
The InChIKey is YRAALOYCWZDQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-3-5-6-9-12-10-7-8-11-14-13(12)4-2/h3,7-8,11H,1,4-6,9-10H2,2H3.
What are the key properties of 2-ethyl-3-pent-4-enyl-4H-azepine?
2-ethyl-3-pent-4-enyl-4H-azepine has a molecular weight of 189.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-pent-4-enyl-4H-azepine is sourced from PubChem (CID 167265018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).