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

C11H15BrO — CID 6483771

IUPAC1-(3-bromopropoxy)-2,3-dimethylbenzene
SMILESCc1cccc(OCCCBr)c1C
InChIInChI=1S/C11H15BrO/c1-9-5-3-6-11(10(9)2)13-8-4-7-12/h3,5-6H,4,7-8H2,1-2H3
InChIKeyWQJLOZXIOCMMJX-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.47
Rot. Bonds4

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

1-(3-bromopropoxy)-2,3-dimethylbenzene (PubChem CID 6483771) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2,3-dimethylbenzene
PubChem CID6483771
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-(3-bromopropoxy)-2,3-dimethylbenzene
SMILESCc1cccc(OCCCBr)c1C
InChIInChI=1S/C11H15BrO/c1-9-5-3-6-11(10(9)2)13-8-4-7-12/h3,5-6H,4,7-8H2,1-2H3
InChIKeyWQJLOZXIOCMMJX-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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Related Compounds

1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
5-(2,3-dimethylphenoxy)-N-methylpentan-1-amine
CID 62455061
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
1-[2-(2,3-dimethylphenoxy)ethyl]-1-methylhydrazine
CID 82281839
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
2-[3-(2,3-dimethylphenoxy)propylamino]ethanol
CID 2249838
1-[4-(3-methoxyphenoxy)butoxy]-2,3-dimethylbenzene
CID 2252067
1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene
CID 140846906
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2,3-dimethylbenzene?
The IUPAC name of 1-(3-bromopropoxy)-2,3-dimethylbenzene (CID 6483771) is 1-(3-bromopropoxy)-2,3-dimethylbenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2,3-dimethylbenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2,3-dimethylbenzene is Cc1cccc(OCCCBr)c1C.
What is the InChIKey of 1-(3-bromopropoxy)-2,3-dimethylbenzene?
The InChIKey is WQJLOZXIOCMMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-9-5-3-6-11(10(9)2)13-8-4-7-12/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-bromopropoxy)-2,3-dimethylbenzene?
1-(3-bromopropoxy)-2,3-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)-2,3-dimethylbenzene is sourced from PubChem (CID 6483771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).