4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

C29H42B2N2O6 — CID 159487770

IUPAC4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)OB(c2ccc3c(c2)NCCO3)OC1(C)C.CN1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H22BNO3.C14H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-13-12(10-11)17(5)8-9-18-13;1-13(2)14(3,4)19-15(18-13)10-5-6-12-11(9-10)16-7-8-17-12/h6-7,10H,8-9H2,1-5H3;5-6,9,16H,7-8H2,1-4H3
InChIKeyLXULHNLMHVDYMM-UHFFFAOYSA-N
MW536.29 g/mol
LogP3.60
Rot. Bonds2

About 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 159487770) has the molecular formula C29H42B2N2O6 and a molecular weight of 536.29 g/mol. Its IUPAC name is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID159487770
Molecular FormulaC29H42B2N2O6
Molecular Weight536.29 g/mol
Exact Mass536.32
IUPAC Name4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)OB(c2ccc3c(c2)NCCO3)OC1(C)C.CN1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H22BNO3.C14H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-13-12(10-11)17(5)8-9-18-13;1-13(2)14(3,4)19-15(18-13)10-5-6-12-11(9-10)16-7-8-17-12/h6-7,10H,8-9H2,1-5H3;5-6,9,16H,7-8H2,1-4H3
InChIKeyLXULHNLMHVDYMM-UHFFFAOYSA-N
XLogP3.60
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Related Compounds

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
CID 138039598
8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 56776716
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 66683727
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 91605429
4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 82231560
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866
tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 157460260

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 159487770) is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is CC1(C)OB(c2ccc3c(c2)NCCO3)OC1(C)C.CN1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is LXULHNLMHVDYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3.C14H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-13-12(10-11)17(5)8-9-18-13;1-13(2)14(3,4)19-15(18-13)10-5-6-12-11(9-10)16-7-8-17-12/h6-7,10H,8-9H2,1-5H3;5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 536.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 159487770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).