2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene

C16H17BrO2 — CID 102939941

IUPAC2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene
SMILESCc1ccc(OCOCc2ccccc2)c(CBr)c1
InChIInChI=1S/C16H17BrO2/c1-13-7-8-16(15(9-13)10-17)19-12-18-11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
InChIKeyWCSGUWKAQMESCD-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.44
Rot. Bonds6

About 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene

2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene (PubChem CID 102939941) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene
PubChem CID102939941
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene
SMILESCc1ccc(OCOCc2ccccc2)c(CBr)c1
InChIInChI=1S/C16H17BrO2/c1-13-7-8-16(15(9-13)10-17)19-12-18-11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
InChIKeyWCSGUWKAQMESCD-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
4-(bromomethyl)-2-fluoro-1-(phenylmethoxymethoxy)benzene
CID 107691820
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406
4-bromo-2-(chloromethyl)-1-(phenylmethoxymethoxy)benzene
CID 102939906
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
1,3-dimethyl-5-(phenylmethoxymethoxy)benzene
CID 102940828
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
2-(bromomethyl)-1-[(3,4-dichlorophenyl)methoxy]-4-methylbenzene
CID 63535589
1-methyl-2-(phenylmethoxymethoxy)-4-propan-2-ylbenzene
CID 102940832
(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene (CID 102939941) is 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene is Cc1ccc(OCOCc2ccccc2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene?
The InChIKey is WCSGUWKAQMESCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-13-7-8-16(15(9-13)10-17)19-12-18-11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3.
What are the key properties of 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene?
2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene has a molecular weight of 321.21 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene is sourced from PubChem (CID 102939941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).