1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene

C13H18Br2O — CID 83157625

IUPAC1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
SMILESCC(C)CCCOc1ccc(Br)c(CBr)c1
InChIInChI=1S/C13H18Br2O/c1-10(2)4-3-7-16-12-5-6-13(15)11(8-12)9-14/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyCWCSXNHEPVAULO-UHFFFAOYSA-N
MW350.09 g/mol
LogP5.16
Rot. Bonds6

About 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene

1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene (PubChem CID 83157625) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
PubChem CID83157625
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
SMILESCC(C)CCCOc1ccc(Br)c(CBr)c1
InChIInChI=1S/C13H18Br2O/c1-10(2)4-3-7-16-12-5-6-13(15)11(8-12)9-14/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyCWCSXNHEPVAULO-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.09
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 83156936
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180775
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
[2-methyl-4-(4-methylpentoxy)phenyl]methanamine
CID 81279223
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
CID 68744229
CID 68744229
1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
CID 157010587

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene (CID 83157625) is 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene is CC(C)CCCOc1ccc(Br)c(CBr)c1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene?
The InChIKey is CWCSXNHEPVAULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-10(2)4-3-7-16-12-5-6-13(15)11(8-12)9-14/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene?
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene has a molecular weight of 350.09 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene is sourced from PubChem (CID 83157625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).