1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene

C11H14Br2O — CID 103985183

IUPAC1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
SMILESCOCC(CBr)Cc1ccccc1Br
InChIInChI=1S/C11H14Br2O/c1-14-8-9(7-12)6-10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3
InChIKeyUPYAGXVFPUBMEO-UHFFFAOYSA-N
MW322.04 g/mol
LogP3.65
Rot. Bonds5

About 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene

1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene (PubChem CID 103985183) has the molecular formula C11H14Br2O and a molecular weight of 322.04 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
PubChem CID103985183
Molecular FormulaC11H14Br2O
Molecular Weight322.04 g/mol
Exact Mass319.94
IUPAC Name1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
SMILESCOCC(CBr)Cc1ccccc1Br
InChIInChI=1S/C11H14Br2O/c1-14-8-9(7-12)6-10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3
InChIKeyUPYAGXVFPUBMEO-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.04
LogP ≤ 53.65
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

1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
CID 66042556
1-bromo-2-(2,2-dimethoxyethyl)benzene
CID 11032130
1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
CID 66041556
2-[(2-bromophenyl)methyl]-5-methoxy-N-methylpentan-1-amine
CID 62515977
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-2-methyltetrazole
CID 107058165
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
2-[(2-bromophenyl)methyl]-5-methoxy-N-(2-methoxyethyl)pentan-1-amine
CID 62718705
2-[(2-bromophenyl)methyl]-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82926038
4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene
CID 66040750
3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene
CID 66043559
2-[(2-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propan-2-yloxybutan-1-amine
CID 62719056
2-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-bromophenyl)propan-1-amine
CID 65326574

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene (CID 103985183) is 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene is COCC(CBr)Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene?
The InChIKey is UPYAGXVFPUBMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O/c1-14-8-9(7-12)6-10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3.
What are the key properties of 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene?
1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene has a molecular weight of 322.04 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene is sourced from PubChem (CID 103985183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).