4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline

C16H23NO — CID 18318086

IUPAC4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline
SMILESC#CC(C)(C)Nc1cc(C)c(OCC)c(C)c1C
InChIInChI=1S/C16H23NO/c1-8-16(6,7)17-14-10-11(3)15(18-9-2)13(5)12(14)4/h1,10,17H,9H2,2-7H3
InChIKeyYCNXOLFICTVEDF-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.83
Rot. Bonds4

About 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline

4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline (PubChem CID 18318086) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline.

Molecular Properties

Compound Name4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline
PubChem CID18318086
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline
SMILESC#CC(C)(C)Nc1cc(C)c(OCC)c(C)c1C
InChIInChI=1S/C16H23NO/c1-8-16(6,7)17-14-10-11(3)15(18-9-2)13(5)12(14)4/h1,10,17H,9H2,2-7H3
InChIKeyYCNXOLFICTVEDF-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline?
The IUPAC name of 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline (CID 18318086) is 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline.
What is the SMILES notation for 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline?
The canonical SMILES for 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline is C#CC(C)(C)Nc1cc(C)c(OCC)c(C)c1C.
What is the InChIKey of 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline?
The InChIKey is YCNXOLFICTVEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-8-16(6,7)17-14-10-11(3)15(18-9-2)13(5)12(14)4/h1,10,17H,9H2,2-7H3.
What are the key properties of 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline?
4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline has a molecular weight of 245.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,3,5-trimethyl-N-(2-methylbut-3-yn-2-yl)aniline is sourced from PubChem (CID 18318086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).