2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene

C17H27BrO2 — CID 59245479

IUPAC2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
SMILESCC(C)CCOc1ccc(OCCC(C)C)c(CBr)c1
InChIInChI=1S/C17H27BrO2/c1-13(2)7-9-19-16-5-6-17(15(11-16)12-18)20-10-8-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeySUZQKJHYRBDGSL-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.43
Rot. Bonds9

About 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene

2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene (PubChem CID 59245479) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
PubChem CID59245479
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Name2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
SMILESCC(C)CCOc1ccc(OCCC(C)C)c(CBr)c1
InChIInChI=1S/C17H27BrO2/c1-13(2)7-9-19-16-5-6-17(15(11-16)12-18)20-10-8-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeySUZQKJHYRBDGSL-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.43
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-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
2-ethyl-4-(3-methylbutoxy)benzaldehyde
CID 175816667
2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
CID 43457293
2-(3-methylbutoxy)-1-prop-2-enyl-4-propoxybenzene
CID 24770649
ethane;1-(3-methylbutoxy)-3-propoxybenzene
CID 170603501
2-[5-bromo-2-(3-methylbutoxy)phenyl]ethanamine
CID 60905415
2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
CID 114200331
1-[2-ethyl-4-(3-methylbutoxy)phenyl]-2-methylpropan-1-one
CID 168997277
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene?
The IUPAC name of 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene (CID 59245479) is 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene is CC(C)CCOc1ccc(OCCC(C)C)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene?
The InChIKey is SUZQKJHYRBDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-13(2)7-9-19-16-5-6-17(15(11-16)12-18)20-10-8-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene?
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene has a molecular weight of 343.31 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene is sourced from PubChem (CID 59245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).