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

C8H13N — CID 142218930

IUPAC4,5-dimethyl-4,5-dihydro-3H-azepine
SMILESCC1C=CN=CCC1C
InChIInChI=1S/C8H13N/c1-7-3-5-9-6-4-8(7)2/h3,5-8H,4H2,1-2H3
InChIKeyDJMIYOORJBBHRL-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.25
Rot. Bonds

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

4,5-dimethyl-4,5-dihydro-3H-azepine (PubChem CID 142218930) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 4,5-dimethyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name4,5-dimethyl-4,5-dihydro-3H-azepine
PubChem CID142218930
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name4,5-dimethyl-4,5-dihydro-3H-azepine
SMILESCC1C=CN=CCC1C
InChIInChI=1S/C8H13N/c1-7-3-5-9-6-4-8(7)2/h3,5-8H,4H2,1-2H3
InChIKeyDJMIYOORJBBHRL-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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Related Compounds

6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
CID 123302321
5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine
CID 134400234
(3S)-3-ethyl-2-fluoro-4-methyl-3,4-dihydropyridine
CID 166673263
4-Ethyl-3,4-dihydropyridine
CID 14979261
4-Propan-2-yl-3,4-dihydropyridine
CID 14979262
4-Tert-butyl-3,4-dihydropyridine
CID 14979263
3-Ethyl-3,4-dihydropyridine
CID 14979269
3-Tert-butyl-3,4-dihydropyridine
CID 14979271
3,4-Dimethyl-3,4-dihydropyridine
CID 22965950
3-Cyclopropyl-3,4-dihydropyridine
CID 53937988
4-Ethyl-3-methyl-3,4-dihydropyridine
CID 54052565
5-Methyl-4-propan-2-yl-3,4-dihydropyridine
CID 57276957

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4,5-dihydro-3H-azepine?
The IUPAC name of 4,5-dimethyl-4,5-dihydro-3H-azepine (CID 142218930) is 4,5-dimethyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 4,5-dimethyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 4,5-dimethyl-4,5-dihydro-3H-azepine is CC1C=CN=CCC1C.
What is the InChIKey of 4,5-dimethyl-4,5-dihydro-3H-azepine?
The InChIKey is DJMIYOORJBBHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7-3-5-9-6-4-8(7)2/h3,5-8H,4H2,1-2H3.
What are the key properties of 4,5-dimethyl-4,5-dihydro-3H-azepine?
4,5-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 4,5-dimethyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 142218930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).