5,6-dimethyl-4,5-dihydro-3H-azepine

C8H13N — CID 123931522

IUPAC5,6-dimethyl-4,5-dihydro-3H-azepine
SMILESCC1=CN=CCCC1C
InChIInChI=1S/C8H13N/c1-7-4-3-5-9-6-8(7)2/h5-7H,3-4H2,1-2H3
InChIKeyVGFOUBFPZCIWPF-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.39
Rot. Bonds

About 5,6-dimethyl-4,5-dihydro-3H-azepine

5,6-dimethyl-4,5-dihydro-3H-azepine (PubChem CID 123931522) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 5,6-dimethyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name5,6-dimethyl-4,5-dihydro-3H-azepine
PubChem CID123931522
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name5,6-dimethyl-4,5-dihydro-3H-azepine
SMILESCC1=CN=CCCC1C
InChIInChI=1S/C8H13N/c1-7-4-3-5-9-6-8(7)2/h5-7H,3-4H2,1-2H3
InChIKeyVGFOUBFPZCIWPF-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
CID 123302321
3-Fluoro-5-propan-2-yl-3,4-dihydropyridine
CID 166850650
5-Ethyl-4-fluoro-3-methyl-3,4-dihydropyridine
CID 167009176
3,7-Diethyl-5-azanona-3,5-diene
CID 12413470
5-Propan-2-yl-3,4-dihydropyridine
CID 14979266
5-Tert-butyl-3,4-dihydropyridine
CID 14979267
4,5-Dimethyl-3,4-dihydropyridine
CID 14979272
2-ethyl-N-[(E)-2-ethylhex-1-enyl]hexan-1-imine
CID 20436141
4-propan-2-yl-3H-pyrrole
CID 20824350
2-ethyl-N-(2-ethylhex-1-enyl)hexan-1-imine
CID 53891917
2-methyl-N-(2-methylpent-1-enyl)pentan-1-imine
CID 54531657
5-Methyl-4-propan-2-yl-3,4-dihydropyridine
CID 57276957

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4,5-dihydro-3H-azepine?
The IUPAC name of 5,6-dimethyl-4,5-dihydro-3H-azepine (CID 123931522) is 5,6-dimethyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 5,6-dimethyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 5,6-dimethyl-4,5-dihydro-3H-azepine is CC1=CN=CCCC1C.
What is the InChIKey of 5,6-dimethyl-4,5-dihydro-3H-azepine?
The InChIKey is VGFOUBFPZCIWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7-4-3-5-9-6-8(7)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 5,6-dimethyl-4,5-dihydro-3H-azepine?
5,6-dimethyl-4,5-dihydro-3H-azepine has a molecular weight of 123.20 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123931522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).