3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine

C17H27NO — CID 170258397

IUPAC3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)Cc1ccc2c(c1)CN(C(C)(C)C)CO2
InChIInChI=1S/C17H27NO/c1-16(2,3)10-13-7-8-15-14(9-13)11-18(12-19-15)17(4,5)6/h7-9H,10-12H2,1-6H3
InChIKeyIHSQVRPAJLIJNV-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.23
Rot. Bonds1

About 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine

3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 170258397) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID170258397
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)Cc1ccc2c(c1)CN(C(C)(C)C)CO2
InChIInChI=1S/C17H27NO/c1-16(2,3)10-13-7-8-15-14(9-13)11-18(12-19-15)17(4,5)6/h7-9H,10-12H2,1-6H3
InChIKeyIHSQVRPAJLIJNV-UHFFFAOYSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 170371542
(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine
CID 121199772
3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine
CID 100999113
6-(2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran
CID 59832132
3-phenyl-6-propyl-2,4-dihydro-1,3-benzoxazine
CID 144612402
5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one
CID 137394582
1-(2-tert-butyl-1,3-dihydroisoindol-5-yl)-N-methylmethanamine
CID 82163744
3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102013043
2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine
CID 156573501
(2R)-5-(2,2-dimethylpropyl)-2-[2-methyl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-2-yl]oxy-2,3-dihydro-1-benzofuran
CID 163577350
6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 167110484
3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102436538

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine (CID 170258397) is 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine is CC(C)(C)Cc1ccc2c(c1)CN(C(C)(C)C)CO2.
What is the InChIKey of 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is IHSQVRPAJLIJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2,3)10-13-7-8-15-14(9-13)11-18(12-19-15)17(4,5)6/h7-9H,10-12H2,1-6H3.
What are the key properties of 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine?
3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 261.41 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 170258397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).