1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene

C14H20Br2O — CID 106459640

IUPAC1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
SMILESCCCOCCC(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C14H20Br2O/c1-2-7-17-8-6-13(11-15)9-12-4-3-5-14(16)10-12/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyUHXURZCNEWUBTC-UHFFFAOYSA-N
MW364.12 g/mol
LogP4.82
Rot. Bonds8

About 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene

1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene (PubChem CID 106459640) has the molecular formula C14H20Br2O and a molecular weight of 364.12 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
PubChem CID106459640
Molecular FormulaC14H20Br2O
Molecular Weight364.12 g/mol
Exact Mass361.99
IUPAC Name1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
SMILESCCCOCCC(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C14H20Br2O/c1-2-7-17-8-6-13(11-15)9-12-4-3-5-14(16)10-12/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyUHXURZCNEWUBTC-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 54.82
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

2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
CID 62529993
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
CID 104566257
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
CID 106459629
1-bromo-3-(propoxymethyl)benzene
CID 57057286
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene (CID 106459640) is 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene is CCCOCCC(CBr)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene?
The InChIKey is UHXURZCNEWUBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O/c1-2-7-17-8-6-13(11-15)9-12-4-3-5-14(16)10-12/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene?
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene has a molecular weight of 364.12 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene is sourced from PubChem (CID 106459640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).