2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole

C16H22BrNO — CID 134855998

IUPAC2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1cc(C)c(CC2=NC(C)(C)CO2)c(C)c1CBr
InChIInChI=1S/C16H22BrNO/c1-10-6-11(2)14(8-17)12(3)13(10)7-15-18-16(4,5)9-19-15/h6H,7-9H2,1-5H3
InChIKeyINHJDVIWGGEFFV-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.26
Rot. Bonds3

About 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole

2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 134855998) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID134855998
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1cc(C)c(CC2=NC(C)(C)CO2)c(C)c1CBr
InChIInChI=1S/C16H22BrNO/c1-10-6-11(2)14(8-17)12(3)13(10)7-15-18-16(4,5)9-19-15/h6H,7-9H2,1-5H3
InChIKeyINHJDVIWGGEFFV-UHFFFAOYSA-N
XLogP4.26
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-ditert-butyl-2-fluorophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 160292016
2-[1-(2,4-dimethylphenyl)cyclopentyl]-4,4-dimethyl-5H-1,3-oxazole
CID 86092682
2-[1-(2-ethyl-4-methylphenyl)cyclopentyl]-4,4-dimethyl-5H-1,3-oxazole
CID 101388862
(4S)-4-propan-2-yl-2-[[2,4,6-trimethyl-3-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 102276346
2-[[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 102276347
[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-2,4,6-trimethylphenyl]methanol
CID 134972407
(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 134972440
2-[2-(2,4-dimethylphenyl)propan-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 135057576
2-[2-(2-ethyl-4-methylphenyl)propan-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 135057708
4,4-dimethyl-2-[(3,4,5-trimethylphenyl)methyl]-5H-1,3-oxazole
CID 22949524
4,4-dimethyl-2-[2-(4-propylphenyl)propan-2-yl]-5H-1,3-oxazole
CID 58105355
4-Propyl-2-[[2,4,6-trimethyl-3-[(4-propyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 58810718

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole (CID 134855998) is 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole is Cc1cc(C)c(CC2=NC(C)(C)CO2)c(C)c1CBr.
What is the InChIKey of 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is INHJDVIWGGEFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-10-6-11(2)14(8-17)12(3)13(10)7-15-18-16(4,5)9-19-15/h6H,7-9H2,1-5H3.
What are the key properties of 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 324.26 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 134855998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).