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

C13H19BrO — CID 83941643

IUPAC1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
SMILESCCOc1ccc(CCCBr)c(CC)c1
InChIInChI=1S/C13H19BrO/c1-3-11-10-13(15-4-2)8-7-12(11)6-5-9-14/h7-8,10H,3-6,9H2,1-2H3
InChIKeyFKDGECRZEUZNIQ-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.98
Rot. Bonds6

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

1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene (PubChem CID 83941643) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
PubChem CID83941643
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
SMILESCCOc1ccc(CCCBr)c(CC)c1
InChIInChI=1S/C13H19BrO/c1-3-11-10-13(15-4-2)8-7-12(11)6-5-9-14/h7-8,10H,3-6,9H2,1-2H3
InChIKeyFKDGECRZEUZNIQ-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.98
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

2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
4-(4-ethoxy-2-ethylphenyl)butanenitrile
CID 83941707
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
CID 118824499
1-(4-ethoxy-2-ethylphenyl)heptan-4-amine
CID 83941650
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
CID 83941684
1-(2,5-diethoxyphenyl)heptan-4-one
CID 83942828
1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one
CID 134616886
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
4-[2-(4-ethoxy-2-ethylphenyl)ethyl]-1-methyltriazole
CID 112719523
2-[2-(4-ethoxy-2-ethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83941765

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene?
The IUPAC name of 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene (CID 83941643) is 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene is CCOc1ccc(CCCBr)c(CC)c1.
What is the InChIKey of 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene?
The InChIKey is FKDGECRZEUZNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-11-10-13(15-4-2)8-7-12(11)6-5-9-14/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene?
1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene is sourced from PubChem (CID 83941643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).