4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine

C16H25NO — CID 143180590

IUPAC4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine
SMILESCCCC1(C)CN(C(C)(C)C)c2ccccc2O1
InChIInChI=1S/C16H25NO/c1-6-11-16(5)12-17(15(2,3)4)13-9-7-8-10-14(13)18-16/h7-10H,6,11-12H2,1-5H3
InChIKeyZIXMEYBAUMCRIO-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.24
Rot. Bonds2

About 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine

4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine (PubChem CID 143180590) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine
PubChem CID143180590
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine
SMILESCCCC1(C)CN(C(C)(C)C)c2ccccc2O1
InChIInChI=1S/C16H25NO/c1-6-11-16(5)12-17(15(2,3)4)13-9-7-8-10-14(13)18-16/h7-10H,6,11-12H2,1-5H3
InChIKeyZIXMEYBAUMCRIO-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine?
The IUPAC name of 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine (CID 143180590) is 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine.
What is the SMILES notation for 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine?
The canonical SMILES for 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine is CCCC1(C)CN(C(C)(C)C)c2ccccc2O1.
What is the InChIKey of 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine?
The InChIKey is ZIXMEYBAUMCRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-11-16(5)12-17(15(2,3)4)13-9-7-8-10-14(13)18-16/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine?
4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine has a molecular weight of 247.38 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-2-propyl-3H-1,4-benzoxazine is sourced from PubChem (CID 143180590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).