1-(3-bromopropoxy)-3,5-dimethylbenzene

C11H15BrO — CID 4962698

IUPAC1-(3-bromopropoxy)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OCCCBr)c1
InChIInChI=1S/C11H15BrO/c1-9-6-10(2)8-11(7-9)13-5-3-4-12/h6-8H,3-5H2,1-2H3
InChIKeyFGTRKEKWAVDNIK-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.47
Rot. Bonds4

About 1-(3-bromopropoxy)-3,5-dimethylbenzene

1-(3-bromopropoxy)-3,5-dimethylbenzene (PubChem CID 4962698) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-3,5-dimethylbenzene
PubChem CID4962698
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-(3-bromopropoxy)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OCCCBr)c1
InChIInChI=1S/C11H15BrO/c1-9-6-10(2)8-11(7-9)13-5-3-4-12/h6-8H,3-5H2,1-2H3
InChIKeyFGTRKEKWAVDNIK-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 1-(3-bromopropoxy)-3,5-dimethylbenzene?
The IUPAC name of 1-(3-bromopropoxy)-3,5-dimethylbenzene (CID 4962698) is 1-(3-bromopropoxy)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-3,5-dimethylbenzene?
The canonical SMILES for 1-(3-bromopropoxy)-3,5-dimethylbenzene is Cc1cc(C)cc(OCCCBr)c1.
What is the InChIKey of 1-(3-bromopropoxy)-3,5-dimethylbenzene?
The InChIKey is FGTRKEKWAVDNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-9-6-10(2)8-11(7-9)13-5-3-4-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromopropoxy)-3,5-dimethylbenzene?
1-(3-bromopropoxy)-3,5-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 1-(3-bromopropoxy)-3,5-dimethylbenzene is sourced from PubChem (CID 4962698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).