1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine

C21H26N2O2 — CID 134105591

IUPAC1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine
SMILESCC1(C)OCN(CN2COC(C)(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C21H26N2O2/c1-20(2)16-9-5-7-11-18(16)22(14-24-20)13-23-15-25-21(3,4)17-10-6-8-12-19(17)23/h5-12H,13-15H2,1-4H3
InChIKeySRTOTLQVRBAUSZ-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.40
Rot. Bonds2

About 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine

1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine (PubChem CID 134105591) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine.

Molecular Properties

Compound Name1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine
PubChem CID134105591
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine
SMILESCC1(C)OCN(CN2COC(C)(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C21H26N2O2/c1-20(2)16-9-5-7-11-18(16)22(14-24-20)13-23-15-25-21(3,4)17-10-6-8-12-19(17)23/h5-12H,13-15H2,1-4H3
InChIKeySRTOTLQVRBAUSZ-UHFFFAOYSA-N
XLogP4.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine with MolForge

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Related Compounds

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1,4,4-trimethyl-3,1-benzoxazin-2-one
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1-butyl-4,4-dimethyl-2,3-dihydroquinoline
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ethane;1,3,4,4-tetramethyl-2H-quinazoline
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3-ethyl-2H-1,3-benzoxazole
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CID 101086187

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine?
The IUPAC name of 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine (CID 134105591) is 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine.
What is the SMILES notation for 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine?
The canonical SMILES for 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine is CC1(C)OCN(CN2COC(C)(C)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine?
The InChIKey is SRTOTLQVRBAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-20(2)16-9-5-7-11-18(16)22(14-24-20)13-23-15-25-21(3,4)17-10-6-8-12-19(17)23/h5-12H,13-15H2,1-4H3.
What are the key properties of 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine?
1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine has a molecular weight of 338.45 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-dimethyl-2H-3,1-benzoxazin-1-yl)methyl]-4,4-dimethyl-2H-3,1-benzoxazine is sourced from PubChem (CID 134105591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).