3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine

C13H23N — CID 91565546

IUPAC3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine
SMILESCCC1=NC(C)C(CC)=C(C)CC1C
InChIInChI=1S/C13H23N/c1-6-12-9(3)8-10(4)13(7-2)14-11(12)5/h10-11H,6-8H2,1-5H3
InChIKeySCVMAEMBIVNSKF-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.99
Rot. Bonds2

About 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine

3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine (PubChem CID 91565546) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine.

Molecular Properties

Compound Name3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine
PubChem CID91565546
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine
SMILESCCC1=NC(C)C(CC)=C(C)CC1C
InChIInChI=1S/C13H23N/c1-6-12-9(3)8-10(4)13(7-2)14-11(12)5/h10-11H,6-8H2,1-5H3
InChIKeySCVMAEMBIVNSKF-UHFFFAOYSA-N
XLogP3.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine
CID 123951611
2,5-dimethyl-N,4-di(propan-2-yl)hex-4-en-3-imine
CID 20647017
(2R,3R)-2,3,4,5,6-pentamethyl-2,3-dihydropyridine
CID 60123253
2,3,4,5,6-Pentamethyl-2,3-dihydropyridine
CID 72655827
2,3,4-trimethyl-5-propan-2-yl-2H-pyrrole
CID 89517655
3-ethyl-2,4-dimethyl-5-propan-2-yl-2H-pyrrole
CID 91186555
5-ethyl-3-methyl-4-propan-2-yl-2H-pyrrole
CID 118344870
3,5-diethyl-4-propan-2-yl-2H-pyrrole
CID 118344871
3,5-dimethyl-4-(2-methylpropyl)-2H-pyrrole
CID 118424970
3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole
CID 123570059
4-methyl-3,5-di(propan-2-yl)-2H-pyrrole
CID 126496331
2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine
CID 143063055

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine?
The IUPAC name of 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine (CID 91565546) is 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine.
What is the SMILES notation for 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine?
The canonical SMILES for 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine is CCC1=NC(C)C(CC)=C(C)CC1C.
What is the InChIKey of 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine?
The InChIKey is SCVMAEMBIVNSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-6-12-9(3)8-10(4)13(7-2)14-11(12)5/h10-11H,6-8H2,1-5H3.
What are the key properties of 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine?
3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine has a molecular weight of 193.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine is sourced from PubChem (CID 91565546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).