3,3,6-trimethyl-2,4-dihydroazepine

C9H15N — CID 142165645

IUPAC3,3,6-trimethyl-2,4-dihydroazepine
SMILESCC1=CCC(C)(C)CN=C1
InChIInChI=1S/C9H15N/c1-8-4-5-9(2,3)7-10-6-8/h4,6H,5,7H2,1-3H3
InChIKeyAKWUBAMMEDQEOA-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.43
Rot. Bonds

About 3,3,6-trimethyl-2,4-dihydroazepine

3,3,6-trimethyl-2,4-dihydroazepine (PubChem CID 142165645) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3,3,6-trimethyl-2,4-dihydroazepine.

Molecular Properties

Compound Name3,3,6-trimethyl-2,4-dihydroazepine
PubChem CID142165645
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3,3,6-trimethyl-2,4-dihydroazepine
SMILESCC1=CCC(C)(C)CN=C1
InChIInChI=1S/C9H15N/c1-8-4-5-9(2,3)7-10-6-8/h4,6H,5,7H2,1-3H3
InChIKeyAKWUBAMMEDQEOA-UHFFFAOYSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;3,3,6-trimethyl-2,4-dihydroazepine
CID 142165644
6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene
CID 143519479
5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 15445426
(4,4-dimethylcyclohexen-1-yl)-trimethylsilane
CID 12668514
2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 134426503
4,7,8-trimethylbicyclo[5.1.0]octa-2,4-diene
CID 91526824
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 141041567
4,6,6-trimethyl-1H-pyridazine
CID 66641412
1,5-dimethyl-2H-pyrimidine
CID 19425184
1-fluoro-4,4-dimethylcyclohexene
CID 89381329
4,4,5-trimethyl-3H-pyridine
CID 89326513
2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenol
CID 140996637

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-2,4-dihydroazepine?
The IUPAC name of 3,3,6-trimethyl-2,4-dihydroazepine (CID 142165645) is 3,3,6-trimethyl-2,4-dihydroazepine.
What is the SMILES notation for 3,3,6-trimethyl-2,4-dihydroazepine?
The canonical SMILES for 3,3,6-trimethyl-2,4-dihydroazepine is CC1=CCC(C)(C)CN=C1.
What is the InChIKey of 3,3,6-trimethyl-2,4-dihydroazepine?
The InChIKey is AKWUBAMMEDQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8-4-5-9(2,3)7-10-6-8/h4,6H,5,7H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-2,4-dihydroazepine?
3,3,6-trimethyl-2,4-dihydroazepine has a molecular weight of 137.23 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-2,4-dihydroazepine is sourced from PubChem (CID 142165645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).