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

C11H15BrO — CID 4962697

IUPAC2-(3-bromopropoxy)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCCCBr)c1
InChIInChI=1S/C11H15BrO/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyDRFYEIPEKLGMKO-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.47
Rot. Bonds4

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

2-(3-bromopropoxy)-1,4-dimethylbenzene (PubChem CID 4962697) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(3-bromopropoxy)-1,4-dimethylbenzene
PubChem CID4962697
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name2-(3-bromopropoxy)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCCCBr)c1
InChIInChI=1S/C11H15BrO/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyDRFYEIPEKLGMKO-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)-1,4-dimethylbenzene?
The IUPAC name of 2-(3-bromopropoxy)-1,4-dimethylbenzene (CID 4962697) is 2-(3-bromopropoxy)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(3-bromopropoxy)-1,4-dimethylbenzene?
The canonical SMILES for 2-(3-bromopropoxy)-1,4-dimethylbenzene is Cc1ccc(C)c(OCCCBr)c1.
What is the InChIKey of 2-(3-bromopropoxy)-1,4-dimethylbenzene?
The InChIKey is DRFYEIPEKLGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-bromopropoxy)-1,4-dimethylbenzene?
2-(3-bromopropoxy)-1,4-dimethylbenzene has a molecular weight of 243.14 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-1,4-dimethylbenzene is sourced from PubChem (CID 4962697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).