1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene

C19H23BrO2 — CID 69436403

IUPAC1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
SMILESBrCCc1cccc(COCCCOCc2ccccc2)c1
InChIInChI=1S/C19H23BrO2/c20-11-10-17-8-4-9-19(14-17)16-22-13-5-12-21-15-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-16H2
InChIKeyCSXKHIOZYWWVGD-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.75
Rot. Bonds10

About 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene

1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene (PubChem CID 69436403) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
PubChem CID69436403
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
SMILESBrCCc1cccc(COCCCOCc2ccccc2)c1
InChIInChI=1S/C19H23BrO2/c20-11-10-17-8-4-9-19(14-17)16-22-13-5-12-21-15-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-16H2
InChIKeyCSXKHIOZYWWVGD-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
[3-(2-phenylmethoxyethyl)phenyl]methanol
CID 59371444
1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene
CID 10907222
butoxymethylbenzene;ethane
CID 145341806
(9-bromo-9,9-dideuteriononoxy)methylbenzene
CID 162744112
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
tribromo(3-phenylmethoxypropyl)silane
CID 66954985
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
1-butyl-3-(4-phenylmethoxybutoxy)benzene
CID 69097411

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene?
The IUPAC name of 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene (CID 69436403) is 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene?
The canonical SMILES for 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene is BrCCc1cccc(COCCCOCc2ccccc2)c1.
What is the InChIKey of 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene?
The InChIKey is CSXKHIOZYWWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO2/c20-11-10-17-8-4-9-19(14-17)16-22-13-5-12-21-15-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-16H2.
What are the key properties of 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene?
1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene has a molecular weight of 363.30 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene is sourced from PubChem (CID 69436403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).