4,4-dimethyl-2,3-dihydroazepine

C8H13N — CID 123510241

IUPAC4,4-dimethyl-2,3-dihydroazepine
SMILESCC1(C)C=CC=NCC1
InChIInChI=1S/C8H13N/c1-8(2)4-3-6-9-7-5-8/h3-4,6H,5,7H2,1-2H3
InChIKeyBHUOORAOUQEROK-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.04
Rot. Bonds

About 4,4-dimethyl-2,3-dihydroazepine

4,4-dimethyl-2,3-dihydroazepine (PubChem CID 123510241) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 4,4-dimethyl-2,3-dihydroazepine.

Molecular Properties

Compound Name4,4-dimethyl-2,3-dihydroazepine
PubChem CID123510241
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name4,4-dimethyl-2,3-dihydroazepine
SMILESCC1(C)C=CC=NCC1
InChIInChI=1S/C8H13N/c1-8(2)4-3-6-9-7-5-8/h3-4,6H,5,7H2,1-2H3
InChIKeyBHUOORAOUQEROK-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Azacycloheptadiene
CID 18424402
(E)-N-ethyl-3,4,4-trimethylpent-2-en-1-imine
CID 14919831
3-Ethyl-2,3-dihydropyridine
CID 54500796
2-tert-butyl-2H-pyrrole
CID 59486379
3-tert-butyl-2H-pyrrole
CID 59553920
4-methyl-3,4-dihydro-2H-azepine
CID 68099595
3-methyl-3,4-dihydro-2H-azepine
CID 68099596
(Z)-N,4-dimethylhex-2-en-1-imine
CID 89195551
(Z)-N-ethyl-4,4-dimethylpent-2-en-1-imine
CID 89211425
(Z)-N,4,4-trimethylpent-2-en-1-imine
CID 89227034
3-Propan-2-yl-2,3-dihydropyridine
CID 91515081
2,3,3-trimethyl-2H-pyridine
CID 91533725

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,3-dihydroazepine?
The IUPAC name of 4,4-dimethyl-2,3-dihydroazepine (CID 123510241) is 4,4-dimethyl-2,3-dihydroazepine.
What is the SMILES notation for 4,4-dimethyl-2,3-dihydroazepine?
The canonical SMILES for 4,4-dimethyl-2,3-dihydroazepine is CC1(C)C=CC=NCC1.
What is the InChIKey of 4,4-dimethyl-2,3-dihydroazepine?
The InChIKey is BHUOORAOUQEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2)4-3-6-9-7-5-8/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 4,4-dimethyl-2,3-dihydroazepine?
4,4-dimethyl-2,3-dihydroazepine has a molecular weight of 123.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,3-dihydroazepine is sourced from PubChem (CID 123510241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).