1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene

C12H16BrClO — CID 83937584

IUPAC1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
SMILESCCOc1cc(C)c(Cl)cc1CCCBr
InChIInChI=1S/C12H16BrClO/c1-3-15-12-7-9(2)11(14)8-10(12)5-4-6-13/h7-8H,3-6H2,1-2H3
InChIKeyFUWJQXDFGUAZIO-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.37
Rot. Bonds5

About 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene

1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene (PubChem CID 83937584) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
PubChem CID83937584
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
SMILESCCOc1cc(C)c(Cl)cc1CCCBr
InChIInChI=1S/C12H16BrClO/c1-3-15-12-7-9(2)11(14)8-10(12)5-4-6-13/h7-8H,3-6H2,1-2H3
InChIKeyFUWJQXDFGUAZIO-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.37
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

1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene
CID 83937619
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
3-(5-chloro-4-ethoxy-2-methylphenyl)propan-1-amine
CID 95447725
2-(aminomethyl)-4-(5-chloro-2-ethoxy-4-methylphenyl)butan-1-ol
CID 83937598
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene
CID 83942023
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
1-(5-chloro-2,4-diethoxyphenyl)heptan-4-amine
CID 83943404
propan-2-yl 2-(5-chloro-2-ethoxy-4-methylphenyl)acetate
CID 82553264
6-(5-chloro-4-methyl-2-propoxyphenyl)-2-methylhexan-3-amine
CID 83937719

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene?
The IUPAC name of 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene (CID 83937584) is 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene is CCOc1cc(C)c(Cl)cc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene?
The InChIKey is FUWJQXDFGUAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-15-12-7-9(2)11(14)8-10(12)5-4-6-13/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene?
1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene has a molecular weight of 291.62 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene is sourced from PubChem (CID 83937584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).