1-(3-bromopropoxy)-2,4,5-trimethylbenzene

C12H17BrO — CID 82089154

IUPAC1-(3-bromopropoxy)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(OCCCBr)cc1C
InChIInChI=1S/C12H17BrO/c1-9-7-11(3)12(8-10(9)2)14-6-4-5-13/h7-8H,4-6H2,1-3H3
InChIKeyYHCWHTWIDNKVJH-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.78
Rot. Bonds4

About 1-(3-bromopropoxy)-2,4,5-trimethylbenzene

1-(3-bromopropoxy)-2,4,5-trimethylbenzene (PubChem CID 82089154) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2,4,5-trimethylbenzene
PubChem CID82089154
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(3-bromopropoxy)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(OCCCBr)cc1C
InChIInChI=1S/C12H17BrO/c1-9-7-11(3)12(8-10(9)2)14-6-4-5-13/h7-8H,4-6H2,1-3H3
InChIKeyYHCWHTWIDNKVJH-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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

1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,4-bis(3-bromopropoxy)-2,5-diiodobenzene
CID 66664651
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
fluoromethane;1-(fluoromethoxy)-2,4,5-trimethylbenzene
CID 145173786
4-(4-methoxybutoxy)-2,5-dimethylaniline
CID 104646777
3-(2,4,5-trimethylphenoxy)propanethioamide
CID 82154229
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
1-(3-bromopropoxy)-2,4-dimethoxybenzene
CID 119089808
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(3-bromopropoxy)-2,4,5-trimethylbenzene (CID 82089154) is 1-(3-bromopropoxy)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2,4,5-trimethylbenzene is Cc1cc(C)c(OCCCBr)cc1C.
What is the InChIKey of 1-(3-bromopropoxy)-2,4,5-trimethylbenzene?
The InChIKey is YHCWHTWIDNKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-9-7-11(3)12(8-10(9)2)14-6-4-5-13/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(3-bromopropoxy)-2,4,5-trimethylbenzene?
1-(3-bromopropoxy)-2,4,5-trimethylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-2,4,5-trimethylbenzene is sourced from PubChem (CID 82089154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).