1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene

C13H19BrO — CID 83942023

IUPAC1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene
SMILESCCOc1c(C)cc(C)cc1CCCBr
InChIInChI=1S/C13H19BrO/c1-4-15-13-11(3)8-10(2)9-12(13)6-5-7-14/h8-9H,4-7H2,1-3H3
InChIKeyLPVSMCRMYHMTKG-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.03
Rot. Bonds5

About 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene

1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene (PubChem CID 83942023) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene
PubChem CID83942023
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene
SMILESCCOc1c(C)cc(C)cc1CCCBr
InChIInChI=1S/C13H19BrO/c1-4-15-13-11(3)8-10(2)9-12(13)6-5-7-14/h8-9H,4-7H2,1-3H3
InChIKeyLPVSMCRMYHMTKG-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.03
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
1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
CID 83937584
5-(3,5-dimethyl-2-propoxyphenyl)pentan-2-one
CID 83942149
2-(3,5-dimethyl-2-propoxyphenyl)ethanamine
CID 82053274
N-ethyl-3-(2-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 98014326
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
ethane;1-ethyl-2-methoxy-3,5-dimethylbenzene
CID 169219679
1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene?
The IUPAC name of 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene (CID 83942023) is 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene is CCOc1c(C)cc(C)cc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene?
The InChIKey is LPVSMCRMYHMTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-15-13-11(3)8-10(2)9-12(13)6-5-7-14/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene?
1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2-ethoxy-3,5-dimethylbenzene is sourced from PubChem (CID 83942023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).