1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene

C17H19BrO — CID 107087431

IUPAC1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
SMILESCc1cc(C)c(C)c(Oc2ccc(CBr)c(C)c2)c1
InChIInChI=1S/C17H19BrO/c1-11-7-12(2)14(4)17(8-11)19-16-6-5-15(10-18)13(3)9-16/h5-9H,10H2,1-4H3
InChIKeyVUELWZAFGPSNSC-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.61
Rot. Bonds3

About 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene

1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene (PubChem CID 107087431) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
PubChem CID107087431
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
SMILESCc1cc(C)c(C)c(Oc2ccc(CBr)c(C)c2)c1
InChIInChI=1S/C17H19BrO/c1-11-7-12(2)14(4)17(8-11)19-16-6-5-15(10-18)13(3)9-16/h5-9H,10H2,1-4H3
InChIKeyVUELWZAFGPSNSC-UHFFFAOYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
CID 107089149
1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
CID 107087869
3-(bromomethyl)-2-(2,3,5-trimethylphenoxy)pyridine
CID 114057025
[4-(2,3,5-trimethylphenoxy)phenyl]methanamine
CID 20986827
5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
CID 107100289
1-(bromomethyl)-4-(4-ethyl-2-methoxyphenoxy)-2-methylbenzene
CID 107666228
2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 107276953
2-propan-2-yloxy-4-(2,3,5-trimethylphenoxy)aniline
CID 83005527
4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile
CID 107088751
4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
5-(bromomethyl)-2-(2,3,5-trimethylphenoxy)pyridine
CID 107087446
1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
CID 107089078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene?
The IUPAC name of 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene (CID 107087431) is 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene.
What is the SMILES notation for 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene?
The canonical SMILES for 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene is Cc1cc(C)c(C)c(Oc2ccc(CBr)c(C)c2)c1.
What is the InChIKey of 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene?
The InChIKey is VUELWZAFGPSNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-11-7-12(2)14(4)17(8-11)19-16-6-5-15(10-18)13(3)9-16/h5-9H,10H2,1-4H3.
What are the key properties of 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene?
1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene has a molecular weight of 319.24 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene is sourced from PubChem (CID 107087431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).