2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol

C20H25NO2 — CID 94777170

IUPAC2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol
SMILESCCC1(CC)CN(Cc2ccccc2C)c2ccc(O)cc2O1
InChIInChI=1S/C20H25NO2/c1-4-20(5-2)14-21(13-16-9-7-6-8-15(16)3)18-11-10-17(22)12-19(18)23-20/h6-12,22H,4-5,13-14H2,1-3H3
InChIKeyTYBXGKYSAUURIP-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.66
Rot. Bonds4

About 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol

2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol (PubChem CID 94777170) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol.

Molecular Properties

Compound Name2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol
PubChem CID94777170
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol
SMILESCCC1(CC)CN(Cc2ccccc2C)c2ccc(O)cc2O1
InChIInChI=1S/C20H25NO2/c1-4-20(5-2)14-21(13-16-9-7-6-8-15(16)3)18-11-10-17(22)12-19(18)23-20/h6-12,22H,4-5,13-14H2,1-3H3
InChIKeyTYBXGKYSAUURIP-UHFFFAOYSA-N
XLogP4.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol
CID 82162202
2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
CID 82162571
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
2-[(2,3-dimethylphenyl)methyl]-4-ethyl-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229483
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
3-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)propan-1-ol
CID 82162538
1-ethyl-2-methylbenzene;phenol
CID 161311856
3-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 60636386
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063905
4-[2-(dimethylamino)ethyl]-2,2-diethyl-7-hydroxy-1,4-benzoxazin-3-one
CID 82162409
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 118207575

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol?
The IUPAC name of 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol (CID 94777170) is 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol.
What is the SMILES notation for 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol?
The canonical SMILES for 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol is CCC1(CC)CN(Cc2ccccc2C)c2ccc(O)cc2O1.
What is the InChIKey of 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol?
The InChIKey is TYBXGKYSAUURIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-20(5-2)14-21(13-16-9-7-6-8-15(16)3)18-11-10-17(22)12-19(18)23-20/h6-12,22H,4-5,13-14H2,1-3H3.
What are the key properties of 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol?
2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol has a molecular weight of 311.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol is sourced from PubChem (CID 94777170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).