3,3-dimethyl-4,5-dihydroazepine

C8H13N — CID 123869840

IUPAC3,3-dimethyl-4,5-dihydroazepine
SMILESCC1(C)C=NC=CCC1
InChIInChI=1S/C8H13N/c1-8(2)5-3-4-6-9-7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyHOBUGXUGMBNGOZ-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.39
Rot. Bonds

About 3,3-dimethyl-4,5-dihydroazepine

3,3-dimethyl-4,5-dihydroazepine (PubChem CID 123869840) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3,3-dimethyl-4,5-dihydroazepine.

Molecular Properties

Compound Name3,3-dimethyl-4,5-dihydroazepine
PubChem CID123869840
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3,3-dimethyl-4,5-dihydroazepine
SMILESCC1(C)C=NC=CCC1
InChIInChI=1S/C8H13N/c1-8(2)5-3-4-6-9-7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyHOBUGXUGMBNGOZ-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

4-Vinyl-4-ethyl-pyridine
CID 129787413
4-Tert-butyl-3,4-dihydropyridine
CID 14979263
3-Tert-butyl-3,4-dihydropyridine
CID 14979271
3,3-Diethylpyrrole
CID 57129957
3-methyl-4,5-dihydro-3H-azepine
CID 68099615
5-methyl-4,5-dihydro-3H-azepine
CID 68099639
3,3-Bis(prop-2-enyl)pyrrole
CID 69335800
3-ethenyl-3-methyl-4H-pyridine
CID 70502128
N,2,2-trimethylpent-4-en-1-imine
CID 85819101
2-ethenyl-N-[(Z)-prop-1-enyl]pentan-1-imine
CID 89064159
N,2,2-trimethylhex-5-en-1-imine
CID 91271400
3,5-dimethyl-4,5-dihydro-3H-azepine
CID 118680679

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,5-dihydroazepine?
The IUPAC name of 3,3-dimethyl-4,5-dihydroazepine (CID 123869840) is 3,3-dimethyl-4,5-dihydroazepine.
What is the SMILES notation for 3,3-dimethyl-4,5-dihydroazepine?
The canonical SMILES for 3,3-dimethyl-4,5-dihydroazepine is CC1(C)C=NC=CCC1.
What is the InChIKey of 3,3-dimethyl-4,5-dihydroazepine?
The InChIKey is HOBUGXUGMBNGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2)5-3-4-6-9-7-8/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3,3-dimethyl-4,5-dihydroazepine?
3,3-dimethyl-4,5-dihydroazepine 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 3,3-dimethyl-4,5-dihydroazepine is sourced from PubChem (CID 123869840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).