3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine

C13H25NO — CID 116760027

IUPAC3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine
SMILESCC#CCC(NC)C(CC)(CC)OCC
InChIInChI=1S/C13H25NO/c1-6-10-11-12(14-5)13(7-2,8-3)15-9-4/h12,14H,7-9,11H2,1-5H3
InChIKeyFJCSFHBXJPAGGC-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds7

About 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine

3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine (PubChem CID 116760027) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine.

Molecular Properties

Compound Name3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine
PubChem CID116760027
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine
SMILESCC#CCC(NC)C(CC)(CC)OCC
InChIInChI=1S/C13H25NO/c1-6-10-11-12(14-5)13(7-2,8-3)15-9-4/h12,14H,7-9,11H2,1-5H3
InChIKeyFJCSFHBXJPAGGC-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine?
The IUPAC name of 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine (CID 116760027) is 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine.
What is the SMILES notation for 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine?
The canonical SMILES for 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine is CC#CCC(NC)C(CC)(CC)OCC.
What is the InChIKey of 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine?
The InChIKey is FJCSFHBXJPAGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-10-11-12(14-5)13(7-2,8-3)15-9-4/h12,14H,7-9,11H2,1-5H3.
What are the key properties of 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine?
3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine has a molecular weight of 211.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-ethyl-N-methyloct-6-yn-4-amine is sourced from PubChem (CID 116760027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).