1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene

C15H21Br3O2 — CID 103415630

IUPAC1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
SMILESCOCCOCCCC(CBr)(CBr)c1ccc(Br)cc1
InChIInChI=1S/C15H21Br3O2/c1-19-9-10-20-8-2-7-15(11-16,12-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyKCYYZMIZXVKNSJ-UHFFFAOYSA-N
MW473.04 g/mol
LogP4.92
Rot. Bonds10

About 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene

1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene (PubChem CID 103415630) has the molecular formula C15H21Br3O2 and a molecular weight of 473.04 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
PubChem CID103415630
Molecular FormulaC15H21Br3O2
Molecular Weight473.04 g/mol
Exact Mass469.91
IUPAC Name1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
SMILESCOCCOCCCC(CBr)(CBr)c1ccc(Br)cc1
InChIInChI=1S/C15H21Br3O2/c1-19-9-10-20-8-2-7-15(11-16,12-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyKCYYZMIZXVKNSJ-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 54.92
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'}

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Related Compounds

1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455927
1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
CID 79455898
1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455690
1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
CID 79455888
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid
CID 15078605
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)-2-methylbutane
CID 79453199
2-(aminomethyl)-4-(2-methoxyethoxy)-2-(4-methylphenyl)butan-1-ol
CID 106508588
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
1-bromo-3-(2-methoxyethoxy)propane
CID 15636133
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene (CID 103415630) is 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene is COCCOCCCC(CBr)(CBr)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene?
The InChIKey is KCYYZMIZXVKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br3O2/c1-19-9-10-20-8-2-7-15(11-16,12-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene?
1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene has a molecular weight of 473.04 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene is sourced from PubChem (CID 103415630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).