1-(2-bromo-4-methoxybutyl)-3-methylbenzene

C12H17BrO — CID 63016524

IUPAC1-(2-bromo-4-methoxybutyl)-3-methylbenzene
SMILESCOCCC(Br)Cc1cccc(C)c1
InChIInChI=1S/C12H17BrO/c1-10-4-3-5-11(8-10)9-12(13)6-7-14-2/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyQHYKHPCIBKQHMA-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-bromo-4-methoxybutyl)-3-methylbenzene

1-(2-bromo-4-methoxybutyl)-3-methylbenzene (PubChem CID 63016524) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxybutyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-4-methoxybutyl)-3-methylbenzene
PubChem CID63016524
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(2-bromo-4-methoxybutyl)-3-methylbenzene
SMILESCOCCC(Br)Cc1cccc(C)c1
InChIInChI=1S/C12H17BrO/c1-10-4-3-5-11(8-10)9-12(13)6-7-14-2/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyQHYKHPCIBKQHMA-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.34
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

4-methoxy-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62529986
4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530265
4-methoxy-3-methyl-1-(3-methylphenyl)butan-2-ol
CID 115625003
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
CID 63429653
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
1-(2-bromo-4-methoxybutyl)-4-(trifluoromethyl)benzene
CID 63018737
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
1-[2-(2-methoxyethoxy)phenyl]-2-(3-methylphenyl)ethanol
CID 104659510
N-(1-hydroxy-4-methoxybutan-2-yl)-2-(3-methylphenyl)acetamide
CID 114211535
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxybutyl)-3-methylbenzene?
The IUPAC name of 1-(2-bromo-4-methoxybutyl)-3-methylbenzene (CID 63016524) is 1-(2-bromo-4-methoxybutyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-bromo-4-methoxybutyl)-3-methylbenzene?
The canonical SMILES for 1-(2-bromo-4-methoxybutyl)-3-methylbenzene is COCCC(Br)Cc1cccc(C)c1.
What is the InChIKey of 1-(2-bromo-4-methoxybutyl)-3-methylbenzene?
The InChIKey is QHYKHPCIBKQHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-10-4-3-5-11(8-10)9-12(13)6-7-14-2/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methoxybutyl)-3-methylbenzene?
1-(2-bromo-4-methoxybutyl)-3-methylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxybutyl)-3-methylbenzene is sourced from PubChem (CID 63016524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).