6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine

C17H27NO — CID 15937139

IUPAC6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2c(cc(C(C)(C)C)cc2C(C)(C)C)C1
InChIInChI=1S/C17H27NO/c1-16(2,3)13-8-12-10-18(7)11-19-15(12)14(9-13)17(4,5)6/h8-9H,10-11H2,1-7H3
InChIKeyIUKSTIPRSHIEOI-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.06
Rot. Bonds

About 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine

6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 15937139) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
PubChem CID15937139
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2c(cc(C(C)(C)C)cc2C(C)(C)C)C1
InChIInChI=1S/C17H27NO/c1-16(2,3)13-8-12-10-18(7)11-19-15(12)14(9-13)17(4,5)6/h8-9H,10-11H2,1-7H3
InChIKeyIUKSTIPRSHIEOI-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tert_butyl_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine (CID 15937139) is 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine is CN1COc2c(cc(C(C)(C)C)cc2C(C)(C)C)C1.
What is the InChIKey of 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is IUKSTIPRSHIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2,3)13-8-12-10-18(7)11-19-15(12)14(9-13)17(4,5)6/h8-9H,10-11H2,1-7H3.
What are the key properties of 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine?
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 261.41 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 15937139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).