1-(bromomethyl)-4-(diethoxymethyl)benzene

C12H17BrO2 — CID 639761

IUPAC1-(bromomethyl)-4-(diethoxymethyl)benzene
SMILESCCOC(OCC)c1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyPNSKVSBHMYSUSP-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.65
Rot. Bonds6

About 1-(bromomethyl)-4-(diethoxymethyl)benzene

1-(bromomethyl)-4-(diethoxymethyl)benzene (PubChem CID 639761) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(diethoxymethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(diethoxymethyl)benzene
PubChem CID639761
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-(bromomethyl)-4-(diethoxymethyl)benzene
SMILESCCOC(OCC)c1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyPNSKVSBHMYSUSP-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(diethoxymethyl)phenyl]methanol
CID 11063705
2-[4-(diethoxymethyl)phenyl]acetonitrile
CID 170886209
1-(diethoxymethyl)-4-(dimethoxyphosphorylmethyl)benzene
CID 59566341
2-amino-3-[4-(diethoxymethyl)phenyl]propan-1-ol;hydrochloride
CID 170891950
1-(diethoxymethyl)-4-(4-heptylphenyl)benzene
CID 146004754
4-(diethoxymethyl)pyridine
CID 15389192
(1R)-1-[4-(diethoxymethyl)phenyl]-2-phenylethanol
CID 125466229
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
dimethyl 2,2-bis[[4-(diethoxymethyl)phenyl]methyl]propanedioate
CID 21265732
3-[[4-(diethoxymethyl)phenyl]methyl]pyridine
CID 12882176
1-(diethoxymethyl)-4-(3-phenoxypropyl)benzene
CID 67327609
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
CID 98159586

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(diethoxymethyl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(diethoxymethyl)benzene (CID 639761) is 1-(bromomethyl)-4-(diethoxymethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(diethoxymethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(diethoxymethyl)benzene is CCOC(OCC)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(diethoxymethyl)benzene?
The InChIKey is PNSKVSBHMYSUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-(diethoxymethyl)benzene?
1-(bromomethyl)-4-(diethoxymethyl)benzene has a molecular weight of 273.17 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(diethoxymethyl)benzene is sourced from PubChem (CID 639761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).