7-ethyl-4,5-dihydro-3H-azepine

C8H13N — CID 57035452

IUPAC7-ethyl-4,5-dihydro-3H-azepine
SMILESCCC1=CCCCC=N1
InChIInChI=1S/C8H13N/c1-2-8-6-4-3-5-7-9-8/h6-7H,2-5H2,1H3
InChIKeyPHQIJSIFMPYSKY-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.54
Rot. Bonds1

About 7-ethyl-4,5-dihydro-3H-azepine

7-ethyl-4,5-dihydro-3H-azepine (PubChem CID 57035452) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 7-ethyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name7-ethyl-4,5-dihydro-3H-azepine
PubChem CID57035452
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name7-ethyl-4,5-dihydro-3H-azepine
SMILESCCC1=CCCCC=N1
InChIInChI=1S/C8H13N/c1-2-8-6-4-3-5-7-9-8/h6-7H,2-5H2,1H3
InChIKeyPHQIJSIFMPYSKY-UHFFFAOYSA-N
XLogP2.54
TPSA12.36 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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(cyclohexen-1-yl)ethanimine
CID 91406675
3-Fluoro-6-methyl-3,4-dihydropyridine
CID 89071510
6-Ethyl-4-fluoro-3,4-dihydropyridine
CID 143491679
2-Ethylidene-3,4,5,6-tetrahydro-2h-azepine
CID 129873673
7-propyl-3H-azepine
CID 14610141
6-Methyl-3,4-dihydropyridine
CID 14979256
6-Ethyl-3,4-dihydropyridine
CID 14979257
6-Propan-2-yl-3,4-dihydropyridine
CID 14979258
6-Tert-butyl-3,4-dihydropyridine
CID 14979259
5-ethyl-3H-pyrrole
CID 18717561
5-methyl-3H-pyrrole
CID 18736592
N-pent-2-en-3-ylethanimine
CID 20761973

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,5-dihydro-3H-azepine?
The IUPAC name of 7-ethyl-4,5-dihydro-3H-azepine (CID 57035452) is 7-ethyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 7-ethyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 7-ethyl-4,5-dihydro-3H-azepine is CCC1=CCCCC=N1.
What is the InChIKey of 7-ethyl-4,5-dihydro-3H-azepine?
The InChIKey is PHQIJSIFMPYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-8-6-4-3-5-7-9-8/h6-7H,2-5H2,1H3.
What are the key properties of 7-ethyl-4,5-dihydro-3H-azepine?
7-ethyl-4,5-dihydro-3H-azepine has a molecular weight of 123.20 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 57035452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).