5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine

C12H25NO — CID 116758987

IUPAC5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine
SMILESC=CCC(NCC)C(C)(CC)OCC
InChIInChI=1S/C12H25NO/c1-6-10-11(13-8-3)12(5,7-2)14-9-4/h6,11,13H,1,7-10H2,2-5H3
InChIKeyZUSNQUOYOFIKKT-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.75
Rot. Bonds8

About 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine

5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine (PubChem CID 116758987) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine.

Molecular Properties

Compound Name5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine
PubChem CID116758987
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine
SMILESC=CCC(NCC)C(C)(CC)OCC
InChIInChI=1S/C12H25NO/c1-6-10-11(13-8-3)12(5,7-2)14-9-4/h6,11,13H,1,7-10H2,2-5H3
InChIKeyZUSNQUOYOFIKKT-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine?
The IUPAC name of 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine (CID 116758987) is 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine.
What is the SMILES notation for 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine?
The canonical SMILES for 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine is C=CCC(NCC)C(C)(CC)OCC.
What is the InChIKey of 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine?
The InChIKey is ZUSNQUOYOFIKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-6-10-11(13-8-3)12(5,7-2)14-9-4/h6,11,13H,1,7-10H2,2-5H3.
What are the key properties of 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine?
5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine has a molecular weight of 199.34 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-ethyl-5-methylhept-1-en-4-amine is sourced from PubChem (CID 116758987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).