4-(2-ethylhexoxy)but-2-en-1-amine

C12H25NO — CID 77110142

IUPAC4-(2-ethylhexoxy)but-2-en-1-amine
SMILESCCCCC(CC)COCC=CCN
InChIInChI=1S/C12H25NO/c1-3-5-8-12(4-2)11-14-10-7-6-9-13/h6-7,12H,3-5,8-11,13H2,1-2H3
InChIKeyWNGKGSZNJYOQAB-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.73
Rot. Bonds9

About 4-(2-ethylhexoxy)but-2-en-1-amine

4-(2-ethylhexoxy)but-2-en-1-amine (PubChem CID 77110142) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(2-ethylhexoxy)but-2-en-1-amine
PubChem CID77110142
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-(2-ethylhexoxy)but-2-en-1-amine
SMILESCCCCC(CC)COCC=CCN
InChIInChI=1S/C12H25NO/c1-3-5-8-12(4-2)11-14-10-7-6-9-13/h6-7,12H,3-5,8-11,13H2,1-2H3
InChIKeyWNGKGSZNJYOQAB-UHFFFAOYSA-N
XLogP2.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxy)but-2-en-1-amine?
The IUPAC name of 4-(2-ethylhexoxy)but-2-en-1-amine (CID 77110142) is 4-(2-ethylhexoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(2-ethylhexoxy)but-2-en-1-amine?
The canonical SMILES for 4-(2-ethylhexoxy)but-2-en-1-amine is CCCCC(CC)COCC=CCN.
What is the InChIKey of 4-(2-ethylhexoxy)but-2-en-1-amine?
The InChIKey is WNGKGSZNJYOQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-3-5-8-12(4-2)11-14-10-7-6-9-13/h6-7,12H,3-5,8-11,13H2,1-2H3.
What are the key properties of 4-(2-ethylhexoxy)but-2-en-1-amine?
4-(2-ethylhexoxy)but-2-en-1-amine has a molecular weight of 199.34 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)but-2-en-1-amine is sourced from PubChem (CID 77110142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).