3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine

C11H22N2 — CID 123866779

IUPAC3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine
SMILESCC1(C)CCC2CNCCC2NC1
InChIInChI=1S/C11H22N2/c1-11(2)5-3-9-7-12-6-4-10(9)13-8-11/h9-10,12-13H,3-8H2,1-2H3
InChIKeyRFOGMOPZTGABDB-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.37
Rot. Bonds

About 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine

3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine (PubChem CID 123866779) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine.

Molecular Properties

Compound Name3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine
PubChem CID123866779
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine
SMILESCC1(C)CCC2CNCCC2NC1
InChIInChI=1S/C11H22N2/c1-11(2)5-3-9-7-12-6-4-10(9)13-8-11/h9-10,12-13H,3-8H2,1-2H3
InChIKeyRFOGMOPZTGABDB-UHFFFAOYSA-N
XLogP1.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine with MolForge

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Related Compounds

2-Azabicyclo(3.2.1)octane, 3,4,4-trimethyl-
CID 46833
2,6-Di-tert-butylpiperidine
CID 144198
2-(Piperidin-3-yl)azepane
CID 16740519
2-(Butan-2-yl)piperidine
CID 5240621
3,7-Diazaspiro[5.6]dodecane
CID 22975640
5-Methyl-2-(propan-2-yl)azepane
CID 300307
(2S,6R)-2,6-Dibutyl-4-methylpiperidine
CID 91721451
trans-2,6-Di-t-butylpiperidine
CID 13600228
cis-2,6-Di-tert-butylpiperidine
CID 13600229
(2S)-2-[(2S)-butan-2-yl]piperidine
CID 16093895
(2R)-2-[(2R)-butan-2-yl]piperidine
CID 92208660
(2R)-2-[(2R)-butan-2-yl]azepane
CID 92208703

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine?
The IUPAC name of 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine (CID 123866779) is 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine.
What is the SMILES notation for 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine?
The canonical SMILES for 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine is CC1(C)CCC2CNCCC2NC1.
What is the InChIKey of 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine?
The InChIKey is RFOGMOPZTGABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-11(2)5-3-9-7-12-6-4-10(9)13-8-11/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine?
3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine has a molecular weight of 182.31 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine is sourced from PubChem (CID 123866779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).