3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine

C14H23NO — CID 65294777

IUPAC3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine
SMILESC#CC(C)(C)NC1CC(OCC)C12CCC2
InChIInChI=1S/C14H23NO/c1-5-13(3,4)15-11-10-12(16-6-2)14(11)8-7-9-14/h1,11-12,15H,6-10H2,2-4H3
InChIKeyYTIBAKQVPGVEFB-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.34
Rot. Bonds4

About 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine

3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine (PubChem CID 65294777) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine
PubChem CID65294777
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine
SMILESC#CC(C)(C)NC1CC(OCC)C12CCC2
InChIInChI=1S/C14H23NO/c1-5-13(3,4)15-11-10-12(16-6-2)14(11)8-7-9-14/h1,11-12,15H,6-10H2,2-4H3
InChIKeyYTIBAKQVPGVEFB-UHFFFAOYSA-N
XLogP2.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine (CID 65294777) is 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine is C#CC(C)(C)NC1CC(OCC)C12CCC2.
What is the InChIKey of 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine?
The InChIKey is YTIBAKQVPGVEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-5-13(3,4)15-11-10-12(16-6-2)14(11)8-7-9-14/h1,11-12,15H,6-10H2,2-4H3.
What are the key properties of 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine?
3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine has a molecular weight of 221.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).