4-methyl-1-(oxan-4-yl)azepane

C12H23NO — CID 77147809

IUPAC4-methyl-1-(oxan-4-yl)azepane
SMILESCC1CCCN(C2CCOCC2)CC1
InChIInChI=1S/C12H23NO/c1-11-3-2-7-13(8-4-11)12-5-9-14-10-6-12/h11-12H,2-10H2,1H3
InChIKeyYACUBERIPWPCTJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.29
Rot. Bonds1

About 4-methyl-1-(oxan-4-yl)azepane

4-methyl-1-(oxan-4-yl)azepane (PubChem CID 77147809) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-methyl-1-(oxan-4-yl)azepane.

Molecular Properties

Compound Name4-methyl-1-(oxan-4-yl)azepane
PubChem CID77147809
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-methyl-1-(oxan-4-yl)azepane
SMILESCC1CCCN(C2CCOCC2)CC1
InChIInChI=1S/C12H23NO/c1-11-3-2-7-13(8-4-11)12-5-9-14-10-6-12/h11-12H,2-10H2,1H3
InChIKeyYACUBERIPWPCTJ-UHFFFAOYSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-methyl-1-(oxan-4-yl)azepane
CID 66580615
4-[(1S,4S)-4-methylcycloheptyl]morpholine
CID 143263488
4-methyl-1-[(3R)-oxan-3-yl]piperidine
CID 126716470
1-cyclohexyl-4-(4-methylpiperidin-1-yl)piperidine
CID 1121684
ethane;4-methyl-1-(oxetan-3-yl)piperidine
CID 145049644
4-(oxepan-4-yl)morpholine
CID 131201603
5-cyclopentyl-1,5-oxazocane
CID 174168377
ethane;7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 142534546
4-[(1R,3S)-3-methylcyclohexyl]morpholine
CID 31196445
cyclohexane;4-methyloxane
CID 144563977
N-methyl-3-(4-methylazepan-1-yl)cyclohexan-1-amine
CID 79619483
4-cyclopropylmorpholine;ethane
CID 155594914

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxan-4-yl)azepane?
The IUPAC name of 4-methyl-1-(oxan-4-yl)azepane (CID 77147809) is 4-methyl-1-(oxan-4-yl)azepane.
What is the SMILES notation for 4-methyl-1-(oxan-4-yl)azepane?
The canonical SMILES for 4-methyl-1-(oxan-4-yl)azepane is CC1CCCN(C2CCOCC2)CC1.
What is the InChIKey of 4-methyl-1-(oxan-4-yl)azepane?
The InChIKey is YACUBERIPWPCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-11-3-2-7-13(8-4-11)12-5-9-14-10-6-12/h11-12H,2-10H2,1H3.
What are the key properties of 4-methyl-1-(oxan-4-yl)azepane?
4-methyl-1-(oxan-4-yl)azepane has a molecular weight of 197.32 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxan-4-yl)azepane is sourced from PubChem (CID 77147809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).