3,5-dimethyl-4,5-dihydro-3H-azepine

C8H13N — CID 118680679

IUPAC3,5-dimethyl-4,5-dihydro-3H-azepine
SMILESCC1C=CN=CC(C)C1
InChIInChI=1S/C8H13N/c1-7-3-4-9-6-8(2)5-7/h3-4,6-8H,5H2,1-2H3
InChIKeyRAQLKHMYNXRKMJ-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.25
Rot. Bonds

About 3,5-dimethyl-4,5-dihydro-3H-azepine

3,5-dimethyl-4,5-dihydro-3H-azepine (PubChem CID 118680679) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3,5-dimethyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name3,5-dimethyl-4,5-dihydro-3H-azepine
PubChem CID118680679
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3,5-dimethyl-4,5-dihydro-3H-azepine
SMILESCC1C=CN=CC(C)C1
InChIInChI=1S/C8H13N/c1-7-3-4-9-6-8(2)5-7/h3-4,6-8H,5H2,1-2H3
InChIKeyRAQLKHMYNXRKMJ-UHFFFAOYSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4,5-dihydro-3H-azepine?
The IUPAC name of 3,5-dimethyl-4,5-dihydro-3H-azepine (CID 118680679) is 3,5-dimethyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 3,5-dimethyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 3,5-dimethyl-4,5-dihydro-3H-azepine is CC1C=CN=CC(C)C1.
What is the InChIKey of 3,5-dimethyl-4,5-dihydro-3H-azepine?
The InChIKey is RAQLKHMYNXRKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7-3-4-9-6-8(2)5-7/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3,5-dimethyl-4,5-dihydro-3H-azepine?
3,5-dimethyl-4,5-dihydro-3H-azepine has a molecular weight of 123.20 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 118680679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).