6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine

C11H19N — CID 90968428

IUPAC6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCCC1=CN=C(C(C)C)CCC1
InChIInChI=1S/C11H19N/c1-4-10-6-5-7-11(9(2)3)12-8-10/h8-9H,4-7H2,1-3H3
InChIKeyBKQUDZFFLKHRFZ-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.56
Rot. Bonds2

About 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine

6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine (PubChem CID 90968428) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine
PubChem CID90968428
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCCC1=CN=C(C(C)C)CCC1
InChIInChI=1S/C11H19N/c1-4-10-6-5-7-11(9(2)3)12-8-10/h8-9H,4-7H2,1-3H3
InChIKeyBKQUDZFFLKHRFZ-UHFFFAOYSA-N
XLogP3.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-Fluoroethyl)-5-(2-methylpropyl)-3,4-dihydropyridine
CID 170274335
3-ethyl-2-(fluoromethyl)-N-methylnon-1-en-4-imine
CID 143491190
2-methyl-4-propan-2-yl-3H-pyrrole
CID 20745704
2-tert-butyl-4-propan-2-yl-3H-pyrrole
CID 58490892
2,4-ditert-butyl-3H-pyrrole
CID 59825006
4-methyl-2-propan-2-yl-3H-pyrrole
CID 60081030
2,4-di(propan-2-yl)-3H-pyrrole
CID 60102688
1,4-Dimethyl-4a,5,6,7,8,9,10,11,12,12a-decahydrocyclodeca[c]pyridine
CID 71135169
3-Hexyl-2,4,5-trimethyl-3,4-dihydropyridine
CID 71140778
3-Propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[c]pyrrole
CID 88981468
2-Butan-2-yl-5-methyl-3,4-dihydropyridine
CID 89004526
3-methyl-2,4-di(propan-2-yl)-3H-pyrrole
CID 89308388

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine?
The IUPAC name of 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine (CID 90968428) is 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine?
The canonical SMILES for 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine is CCC1=CN=C(C(C)C)CCC1.
What is the InChIKey of 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine?
The InChIKey is BKQUDZFFLKHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-4-10-6-5-7-11(9(2)3)12-8-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine?
6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine has a molecular weight of 165.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-propan-2-yl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 90968428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).