(E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide

C18H21NO — CID 23241200

IUPAC(E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide
SMILESCC(/C=[N+](\[O-])C(C)(C)C)=C\c1cccc2ccccc12
InChIInChI=1S/C18H21NO/c1-14(13-19(20)18(2,3)4)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-13H,1-4H3/b14-12+,19-13-
InChIKeyCWEIYPCKTQSZCD-VAWAYFNOSA-N
MW267.37 g/mol
LogP4.62
Rot. Bonds2

About (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide

(E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide (PubChem CID 23241200) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide.

Molecular Properties

Compound Name(E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide
PubChem CID23241200
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide
SMILESCC(/C=[N+](\[O-])C(C)(C)C)=C\c1cccc2ccccc12
InChIInChI=1S/C18H21NO/c1-14(13-19(20)18(2,3)4)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-13H,1-4H3/b14-12+,19-13-
InChIKeyCWEIYPCKTQSZCD-VAWAYFNOSA-N
XLogP4.62
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide?
The IUPAC name of (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide (CID 23241200) is (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide.
What is the SMILES notation for (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide?
The canonical SMILES for (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide is CC(/C=[N+](\[O-])C(C)(C)C)=C\c1cccc2ccccc12.
What is the InChIKey of (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide?
The InChIKey is CWEIYPCKTQSZCD-VAWAYFNOSA-N. The full InChI is InChI=1S/C18H21NO/c1-14(13-19(20)18(2,3)4)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-13H,1-4H3/b14-12+,19-13-.
What are the key properties of (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide?
(E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide has a molecular weight of 267.37 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-2-methyl-3-naphthalen-1-ylprop-2-en-1-imine oxide is sourced from PubChem (CID 23241200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).