2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene

C14H21BrO — CID 62550417

IUPAC2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene
SMILESCOCC(Br)CCc1c(C)cc(C)cc1C
InChIInChI=1S/C14H21BrO/c1-10-7-11(2)14(12(3)8-10)6-5-13(15)9-16-4/h7-8,13H,5-6,9H2,1-4H3
InChIKeySOJXSYFWMPULSI-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.95
Rot. Bonds5

About 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene

2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene (PubChem CID 62550417) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene
PubChem CID62550417
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene
SMILESCOCC(Br)CCc1c(C)cc(C)cc1C
InChIInChI=1S/C14H21BrO/c1-10-7-11(2)14(12(3)8-10)6-5-13(15)9-16-4/h7-8,13H,5-6,9H2,1-4H3
InChIKeySOJXSYFWMPULSI-UHFFFAOYSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.95
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

2-(5-methoxypentyl)-1,3,5-trimethylbenzene
CID 143283296
4-(2,4,6-trimethylphenyl)butan-2-amine
CID 62550210
5-methoxy-N-methyl-1-(2,4,6-trimethylphenyl)pentan-2-amine
CID 65092092
4-(3,5-dimethylphenyl)-1-methoxy-N-methylbutan-2-amine
CID 62320365
2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
CID 62318931
1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
CID 62318557
1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
CID 62321153
1-cyclopropyl-3-(2,4,6-trimethylphenyl)propan-1-amine
CID 63354845
2-butyl-1,3,5-trimethylbenzene
CID 527298
2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene
CID 63745496
N-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propan-2-amine
CID 117044147
1-(2,4,6-trimethylphenyl)heptan-4-amine
CID 64502731

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene (CID 62550417) is 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene is COCC(Br)CCc1c(C)cc(C)cc1C.
What is the InChIKey of 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene?
The InChIKey is SOJXSYFWMPULSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-10-7-11(2)14(12(3)8-10)6-5-13(15)9-16-4/h7-8,13H,5-6,9H2,1-4H3.
What are the key properties of 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene?
2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene has a molecular weight of 285.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxybutyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 62550417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).