3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine

C19H23NO — CID 940946

IUPAC3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)CO2
InChIInChI=1S/C19H23NO/c1-19(2,3)17-9-10-18-16(11-17)13-20(14-21-18)12-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3
InChIKeyXAWSMNGZLMOGCN-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.34
Rot. Bonds2

About 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine

3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 940946) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine
PubChem CID940946
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)CO2
InChIInChI=1S/C19H23NO/c1-19(2,3)17-9-10-18-16(11-17)13-20(14-21-18)12-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3
InChIKeyXAWSMNGZLMOGCN-UHFFFAOYSA-N
XLogP4.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine (CID 940946) is 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)CO2.
What is the InChIKey of 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is XAWSMNGZLMOGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-19(2,3)17-9-10-18-16(11-17)13-20(14-21-18)12-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3.
What are the key properties of 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine?
3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 281.40 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-tert-butyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 940946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).