5,5-dimethyl-2,6-dihydroazepine

C8H13N — CID 123603457

IUPAC5,5-dimethyl-2,6-dihydroazepine
SMILESCC1(C)C=CCN=CC1
InChIInChI=1S/C8H13N/c1-8(2)4-3-6-9-7-5-8/h3-4,7H,5-6H2,1-2H3
InChIKeyPDCKVELFZSAQEQ-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.04
Rot. Bonds

About 5,5-dimethyl-2,6-dihydroazepine

5,5-dimethyl-2,6-dihydroazepine (PubChem CID 123603457) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 5,5-dimethyl-2,6-dihydroazepine.

Molecular Properties

Compound Name5,5-dimethyl-2,6-dihydroazepine
PubChem CID123603457
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name5,5-dimethyl-2,6-dihydroazepine
SMILESCC1(C)C=CCN=CC1
InChIInChI=1S/C8H13N/c1-8(2)4-3-6-9-7-5-8/h3-4,7H,5-6H2,1-2H3
InChIKeyPDCKVELFZSAQEQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-prop-2-enylpent-3-en-1-imine
CID 101152594
(4Z,8Z)-2,2,11,11-tetramethyl-1-azacyclododeca-4,8,12-triene
CID 20436152
5-ethenyl-3,5-diethyl-2H-pyridine
CID 21445150
(4E,8E)-2,2,11,11-tetramethyl-1-azacyclododeca-4,8,12-triene
CID 22815073
Allyl-(2,2-dimethyl-pent-4-enylidene)-amine
CID 22928390
3,3,12,12-Tetramethyl-1-aza-1,5,9-cyclododecatriene
CID 54325297
2-tert-butyl-2H-pyrrole
CID 59486379
6-methyl-5,6-dihydro-2H-azepine
CID 68099614
3-methyl-5,6-dihydro-2H-azepine
CID 68099622
5-methyl-5,6-dihydro-2H-azepine
CID 68099637
N,2,2-trimethylpent-4-en-1-imine
CID 85819101
(Z)-N,2,2,6-tetramethylhept-3-en-1-imine
CID 88576886

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,6-dihydroazepine?
The IUPAC name of 5,5-dimethyl-2,6-dihydroazepine (CID 123603457) is 5,5-dimethyl-2,6-dihydroazepine.
What is the SMILES notation for 5,5-dimethyl-2,6-dihydroazepine?
The canonical SMILES for 5,5-dimethyl-2,6-dihydroazepine is CC1(C)C=CCN=CC1.
What is the InChIKey of 5,5-dimethyl-2,6-dihydroazepine?
The InChIKey is PDCKVELFZSAQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2)4-3-6-9-7-5-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5,5-dimethyl-2,6-dihydroazepine?
5,5-dimethyl-2,6-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 5,5-dimethyl-2,6-dihydroazepine is sourced from PubChem (CID 123603457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).