2,3,6-trimethyl-5,6-dihydro-2H-azepine

C9H15N — CID 123298078

IUPAC2,3,6-trimethyl-5,6-dihydro-2H-azepine
SMILESCC1=CCC(C)C=NC1C
InChIInChI=1S/C9H15N/c1-7-4-5-8(2)9(3)10-6-7/h5-7,9H,4H2,1-3H3
InChIKeySSOUZNOBDVDXJG-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.43
Rot. Bonds

About 2,3,6-trimethyl-5,6-dihydro-2H-azepine

2,3,6-trimethyl-5,6-dihydro-2H-azepine (PubChem CID 123298078) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2,3,6-trimethyl-5,6-dihydro-2H-azepine.

Molecular Properties

Compound Name2,3,6-trimethyl-5,6-dihydro-2H-azepine
PubChem CID123298078
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2,3,6-trimethyl-5,6-dihydro-2H-azepine
SMILESCC1=CCC(C)C=NC1C
InChIInChI=1S/C9H15N/c1-7-4-5-8(2)9(3)10-6-7/h5-7,9H,4H2,1-3H3
InChIKeySSOUZNOBDVDXJG-UHFFFAOYSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.43
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

4,5-Dimethyl-2-(trifluoromethyl)-2,5-dihydropyridine
CID 123682826
5a,9a-dihydro-3H-1-benzazepine
CID 53875240
3,5-Diethyl-2,5-dihydropyridine
CID 57046703
6a,10a-dihydro-4aH-benzo[c][1]benzazepine
CID 57118179
3,5-Diethyl-2-propyl-2,5-dihydropyridine
CID 57118688
2-Propan-2-yl-2,5-dihydropyridine
CID 57314007
2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine
CID 59887789
2-[(E)-2,3-dimethylbut-1-enyl]-5-methyl-2,3-dihydropyridine
CID 59887793
2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine
CID 59887795
6-methyl-5,6-dihydro-2H-azepine
CID 68099614
4-methyl-5,6-dihydro-2H-azepine
CID 68099617
3-methyl-5,6-dihydro-2H-azepine
CID 68099622

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-5,6-dihydro-2H-azepine?
The IUPAC name of 2,3,6-trimethyl-5,6-dihydro-2H-azepine (CID 123298078) is 2,3,6-trimethyl-5,6-dihydro-2H-azepine.
What is the SMILES notation for 2,3,6-trimethyl-5,6-dihydro-2H-azepine?
The canonical SMILES for 2,3,6-trimethyl-5,6-dihydro-2H-azepine is CC1=CCC(C)C=NC1C.
What is the InChIKey of 2,3,6-trimethyl-5,6-dihydro-2H-azepine?
The InChIKey is SSOUZNOBDVDXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-7-4-5-8(2)9(3)10-6-7/h5-7,9H,4H2,1-3H3.
What are the key properties of 2,3,6-trimethyl-5,6-dihydro-2H-azepine?
2,3,6-trimethyl-5,6-dihydro-2H-azepine has a molecular weight of 137.23 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-5,6-dihydro-2H-azepine is sourced from PubChem (CID 123298078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).