3-ethylazepane;2-methylpropanal

C12H25NO — CID 145487003

IUPAC3-ethylazepane;2-methylpropanal
SMILESCC(C)C=O.CCC1CCCCNC1
InChIInChI=1S/C8H17N.C4H8O/c1-2-8-5-3-4-6-9-7-8;1-4(2)3-5/h8-9H,2-7H2,1H3;3-4H,1-2H3
InChIKeyQKWNKRXKCZIUAD-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.63
Rot. Bonds2

About 3-ethylazepane;2-methylpropanal

3-ethylazepane;2-methylpropanal (PubChem CID 145487003) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-ethylazepane;2-methylpropanal.

Molecular Properties

Compound Name3-ethylazepane;2-methylpropanal
PubChem CID145487003
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3-ethylazepane;2-methylpropanal
SMILESCC(C)C=O.CCC1CCCCNC1
InChIInChI=1S/C8H17N.C4H8O/c1-2-8-5-3-4-6-9-7-8;1-4(2)3-5/h8-9H,2-7H2,1H3;3-4H,1-2H3
InChIKeyQKWNKRXKCZIUAD-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-ethylazonane
CID 154533924
3-(2-methylpropyl)-azacyclododecane
CID 18705357
3-(2-methylpropyl)azecane
CID 91499893
3-(2,3-dimethylbutyl)azepane
CID 155298331
3-(2-methoxypropyl)azepane
CID 104680705
(3R)-3-[(2S)-2-methylbutyl]piperidine
CID 11744861
ethane;3-ethylpyrrolidine
CID 143803201
3-methyl-1-piperidin-3-ylpentan-2-one
CID 116564111
3-(2-ethylhexyl)azepane
CID 104680647
ethane;3-ethylpyrrolidine;molecular hydrogen
CID 143963843
butan-2-yl 2-piperidin-3-ylacetate
CID 62690309
chromium;bis(ethylcyclopentane)
CID 91996240

Frequently Asked Questions

What is the IUPAC name of 3-ethylazepane;2-methylpropanal?
The IUPAC name of 3-ethylazepane;2-methylpropanal (CID 145487003) is 3-ethylazepane;2-methylpropanal.
What is the SMILES notation for 3-ethylazepane;2-methylpropanal?
The canonical SMILES for 3-ethylazepane;2-methylpropanal is CC(C)C=O.CCC1CCCCNC1.
What is the InChIKey of 3-ethylazepane;2-methylpropanal?
The InChIKey is QKWNKRXKCZIUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C4H8O/c1-2-8-5-3-4-6-9-7-8;1-4(2)3-5/h8-9H,2-7H2,1H3;3-4H,1-2H3.
What are the key properties of 3-ethylazepane;2-methylpropanal?
3-ethylazepane;2-methylpropanal has a molecular weight of 199.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylazepane;2-methylpropanal is sourced from PubChem (CID 145487003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).