1-ethyl-4,5-dihydroazepine

C8H13N — CID 89049374

IUPAC1-ethyl-4,5-dihydroazepine
SMILESCCN1C=CCCC=C1
InChIInChI=1S/C8H13N/c1-2-9-7-5-3-4-6-8-9/h5-8H,2-4H2,1H3
InChIKeyPWWPXAYFPXYGPT-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.13
Rot. Bonds1

About 1-ethyl-4,5-dihydroazepine

1-ethyl-4,5-dihydroazepine (PubChem CID 89049374) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 1-ethyl-4,5-dihydroazepine.

Molecular Properties

Compound Name1-ethyl-4,5-dihydroazepine
PubChem CID89049374
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name1-ethyl-4,5-dihydroazepine
SMILESCCN1C=CCCC=C1
InChIInChI=1S/C8H13N/c1-2-9-7-5-3-4-6-8-9/h5-8H,2-4H2,1H3
InChIKeyPWWPXAYFPXYGPT-UHFFFAOYSA-N
XLogP2.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dihydroazepine?
The IUPAC name of 1-ethyl-4,5-dihydroazepine (CID 89049374) is 1-ethyl-4,5-dihydroazepine.
What is the SMILES notation for 1-ethyl-4,5-dihydroazepine?
The canonical SMILES for 1-ethyl-4,5-dihydroazepine is CCN1C=CCCC=C1.
What is the InChIKey of 1-ethyl-4,5-dihydroazepine?
The InChIKey is PWWPXAYFPXYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-9-7-5-3-4-6-8-9/h5-8H,2-4H2,1H3.
What are the key properties of 1-ethyl-4,5-dihydroazepine?
1-ethyl-4,5-dihydroazepine has a molecular weight of 123.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dihydroazepine is sourced from PubChem (CID 89049374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).