5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine

C8H15N — CID 20709221

IUPAC5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCC1=C(C)CNCCC1
InChIInChI=1S/C8H15N/c1-7-4-3-5-9-6-8(7)2/h9H,3-6H2,1-2H3
InChIKeyUCAZDGDAVMCWDV-UHFFFAOYSA-N
MW125.21 g/mol
LogP1.71
Rot. Bonds

About 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine

5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 20709221) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine
PubChem CID20709221
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCC1=C(C)CNCCC1
InChIInChI=1S/C8H15N/c1-7-4-3-5-9-6-8(7)2/h9H,3-6H2,1-2H3
InChIKeyUCAZDGDAVMCWDV-UHFFFAOYSA-N
XLogP1.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine (CID 20709221) is 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine is CC1=C(C)CNCCC1.
What is the InChIKey of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is UCAZDGDAVMCWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-7-4-3-5-9-6-8(7)2/h9H,3-6H2,1-2H3.
What are the key properties of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine?
5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 125.21 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 20709221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).