3-(2-ethylhexyl)azepane

C14H29N — CID 104680647

IUPAC3-(2-ethylhexyl)azepane
SMILESCCCCC(CC)CC1CCCCNC1
InChIInChI=1S/C14H29N/c1-3-5-8-13(4-2)11-14-9-6-7-10-15-12-14/h13-15H,3-12H2,1-2H3
InChIKeyFKAKZYRRXUBPNQ-UHFFFAOYSA-N
MW211.39 g/mol
LogP3.98
Rot. Bonds6

About 3-(2-ethylhexyl)azepane

3-(2-ethylhexyl)azepane (PubChem CID 104680647) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is 3-(2-ethylhexyl)azepane.

Molecular Properties

Compound Name3-(2-ethylhexyl)azepane
PubChem CID104680647
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Name3-(2-ethylhexyl)azepane
SMILESCCCCC(CC)CC1CCCCNC1
InChIInChI=1S/C14H29N/c1-3-5-8-13(4-2)11-14-9-6-7-10-15-12-14/h13-15H,3-12H2,1-2H3
InChIKeyFKAKZYRRXUBPNQ-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(2-methylhexyl)piperidine
CID 155456169
1,3-bis(2-ethylhexyl)cyclohexane;oxirane
CID 88727038
3-(2-methylpropyl)azecane
CID 91499893
3-(2-methylpropyl)-azacyclododecane
CID 18705357
(3R)-3-[(2S)-2-methylbutyl]piperidine
CID 11744861
3-(2,3-dimethylbutyl)azepane
CID 155298331
3-(2-fluoropentyl)piperidine
CID 105435660
1-cyclopentyl-4-ethyloctan-2-amine
CID 115806470
3-[2-(2-ethylphenyl)hexyl]piperidine
CID 173195179
3-ethylazonane
CID 154533924
1-(azepan-3-yl)pentan-1-ol
CID 67828850
3-(2-methoxypropyl)azepane
CID 104680705

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)azepane?
The IUPAC name of 3-(2-ethylhexyl)azepane (CID 104680647) is 3-(2-ethylhexyl)azepane.
What is the SMILES notation for 3-(2-ethylhexyl)azepane?
The canonical SMILES for 3-(2-ethylhexyl)azepane is CCCCC(CC)CC1CCCCNC1.
What is the InChIKey of 3-(2-ethylhexyl)azepane?
The InChIKey is FKAKZYRRXUBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N/c1-3-5-8-13(4-2)11-14-9-6-7-10-15-12-14/h13-15H,3-12H2,1-2H3.
What are the key properties of 3-(2-ethylhexyl)azepane?
3-(2-ethylhexyl)azepane has a molecular weight of 211.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)azepane is sourced from PubChem (CID 104680647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).