1-(3-bromobutoxy)-2,4-dimethylbenzene

C12H17BrO — CID 141270255

IUPAC1-(3-bromobutoxy)-2,4-dimethylbenzene
SMILESCc1ccc(OCCC(C)Br)c(C)c1
InChIInChI=1S/C12H17BrO/c1-9-4-5-12(10(2)8-9)14-7-6-11(3)13/h4-5,8,11H,6-7H2,1-3H3
InChIKeyIIDVGDKNRISTAB-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.86
Rot. Bonds4

About 1-(3-bromobutoxy)-2,4-dimethylbenzene

1-(3-bromobutoxy)-2,4-dimethylbenzene (PubChem CID 141270255) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(3-bromobutoxy)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(3-bromobutoxy)-2,4-dimethylbenzene
PubChem CID141270255
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(3-bromobutoxy)-2,4-dimethylbenzene
SMILESCc1ccc(OCCC(C)Br)c(C)c1
InChIInChI=1S/C12H17BrO/c1-9-4-5-12(10(2)8-9)14-7-6-11(3)13/h4-5,8,11H,6-7H2,1-3H3
InChIKeyIIDVGDKNRISTAB-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.86
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

2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene
CID 30842801
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
4-(2,4-dimethylphenoxy)-2-ethylbutanoic acid
CID 112511294
1-(2-ethoxyethoxy)-2,4-dimethylbenzene
CID 60644510
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
1-(fluoromethoxy)-2,4-dimethylbenzene
CID 58637499
2,4-dimethyl-1-pent-4-enoxybenzene
CID 64763519
2-[2-(2,4-dimethylphenoxy)ethoxy]ethanamine
CID 28749670
ethyl 4-(2,4-dimethylphenoxy)-2-(ethylamino)butanoate
CID 63038782

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutoxy)-2,4-dimethylbenzene?
The IUPAC name of 1-(3-bromobutoxy)-2,4-dimethylbenzene (CID 141270255) is 1-(3-bromobutoxy)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(3-bromobutoxy)-2,4-dimethylbenzene?
The canonical SMILES for 1-(3-bromobutoxy)-2,4-dimethylbenzene is Cc1ccc(OCCC(C)Br)c(C)c1.
What is the InChIKey of 1-(3-bromobutoxy)-2,4-dimethylbenzene?
The InChIKey is IIDVGDKNRISTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-9-4-5-12(10(2)8-9)14-7-6-11(3)13/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of 1-(3-bromobutoxy)-2,4-dimethylbenzene?
1-(3-bromobutoxy)-2,4-dimethylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutoxy)-2,4-dimethylbenzene is sourced from PubChem (CID 141270255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).