3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

C13H19NO — CID 3709087

IUPAC3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)NC(C(C)(C)C)CO2
InChIInChI=1S/C13H19NO/c1-9-5-6-11-10(7-9)14-12(8-15-11)13(2,3)4/h5-7,12,14H,8H2,1-4H3
InChIKeyKACIGXXYHOZGNQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.21
Rot. Bonds

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

3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 3709087) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID3709087
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)NC(C(C)(C)C)CO2
InChIInChI=1S/C13H19NO/c1-9-5-6-11-10(7-9)14-12(8-15-11)13(2,3)4/h5-7,12,14H,8H2,1-4H3
InChIKeyKACIGXXYHOZGNQ-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 2763760
1-(2-Ethoxyphenyl)piperazine
CID 83357
1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
1-(2-Butoxyphenyl)piperazine
CID 14479837
(3,4-Dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 21824043
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
N-(2-Methoxy-5-methyl-phenyl)-2-morpholin-4-yl-propionamide
CID 2942225
2-Ethyl-6-methyl-N-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 3227666
N-(2-methoxy-5-methylphenyl)morpholine-4-carbothioamide
CID 3809297
N-(2-Methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741860
2-(4,5-Dihydro-1H-imidazol-2-yl)-4,6-dimethyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 9837537

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 3709087) is 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc2c(c1)NC(C(C)(C)C)CO2.
What is the InChIKey of 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KACIGXXYHOZGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-9-5-6-11-10(7-9)14-12(8-15-11)13(2,3)4/h5-7,12,14H,8H2,1-4H3.
What are the key properties of 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 205.30 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 3709087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).