1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene

C13H18BrClO — CID 66049447

IUPAC1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
SMILESCCOCCC(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrClO/c1-2-16-7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12H,2,6-8,10H2,1H3
InChIKeyMESYRJGRHGCKLW-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.27
Rot. Bonds7

About 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene

1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene (PubChem CID 66049447) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
PubChem CID66049447
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
SMILESCCOCCC(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrClO/c1-2-16-7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12H,2,6-8,10H2,1H3
InChIKeyMESYRJGRHGCKLW-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.27
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]-4-ethoxybutan-1-ol
CID 66058870
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66048802
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
CID 66049005
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
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
CID 103018312

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene (CID 66049447) is 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene is CCOCCC(CCl)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene?
The InChIKey is MESYRJGRHGCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-2-16-7-6-12(10-15)8-11-4-3-5-13(14)9-11/h3-5,9,12H,2,6-8,10H2,1H3.
What are the key properties of 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene?
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene has a molecular weight of 305.64 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene is sourced from PubChem (CID 66049447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).