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

C12H17BrO — CID 118836441

IUPAC2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
SMILESCCOc1ccc(C)c(CCCBr)c1
InChIInChI=1S/C12H17BrO/c1-3-14-12-7-6-10(2)11(9-12)5-4-8-13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXBLNOZBMNKATCQ-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.72
Rot. Bonds5

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

2-(3-bromopropyl)-4-ethoxy-1-methylbenzene (PubChem CID 118836441) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
PubChem CID118836441
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
SMILESCCOc1ccc(C)c(CCCBr)c1
InChIInChI=1S/C12H17BrO/c1-3-14-12-7-6-10(2)11(9-12)5-4-8-13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXBLNOZBMNKATCQ-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.72
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-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
CID 118824499
2-(3-bromopropyl)-4-iodo-1-methylbenzene
CID 118825169
1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene
CID 83942023
3-(4-ethoxy-2-methylphenyl)propane-1-thiol
CID 83798450
3-(4-ethoxy-2-methylphenyl)-N,N-dimethylpropan-1-amine
CID 170866578
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
CID 134621822
1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
CID 83937584
4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene
CID 23045318
3-(3-butyl-4-methylphenoxy)propane-1,2-diol
CID 57092257

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene?
The IUPAC name of 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene (CID 118836441) is 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene.
What is the SMILES notation for 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene?
The canonical SMILES for 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene is CCOc1ccc(C)c(CCCBr)c1.
What is the InChIKey of 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene?
The InChIKey is XBLNOZBMNKATCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-3-14-12-7-6-10(2)11(9-12)5-4-8-13/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene?
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-4-ethoxy-1-methylbenzene is sourced from PubChem (CID 118836441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).