5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline

C16H25NO — CID 58367027

IUPAC5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline
SMILESC=CCN(C)c1cc(C(C)(C)C)cc(C)c1OC
InChIInChI=1S/C16H25NO/c1-8-9-17(6)14-11-13(16(3,4)5)10-12(2)15(14)18-7/h8,10-11H,1,9H2,2-7H3
InChIKeyKKOLCWOGJJZKGJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.92
Rot. Bonds4

About 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline

5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline (PubChem CID 58367027) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline
PubChem CID58367027
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline
SMILESC=CCN(C)c1cc(C(C)(C)C)cc(C)c1OC
InChIInChI=1S/C16H25NO/c1-8-9-17(6)14-11-13(16(3,4)5)10-12(2)15(14)18-7/h8,10-11H,1,9H2,2-7H3
InChIKeyKKOLCWOGJJZKGJ-UHFFFAOYSA-N
XLogP3.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline?
The IUPAC name of 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline (CID 58367027) is 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline?
The canonical SMILES for 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline is C=CCN(C)c1cc(C(C)(C)C)cc(C)c1OC.
What is the InChIKey of 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline?
The InChIKey is KKOLCWOGJJZKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-8-9-17(6)14-11-13(16(3,4)5)10-12(2)15(14)18-7/h8,10-11H,1,9H2,2-7H3.
What are the key properties of 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline?
5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline has a molecular weight of 247.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-N,3-dimethyl-N-prop-2-enylaniline is sourced from PubChem (CID 58367027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).