1-bromo-3-[(4-propoxyphenoxy)methyl]benzene

C16H17BrO2 — CID 60645272

IUPAC1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
SMILESCCCOc1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrO2/c1-2-10-18-15-6-8-16(9-7-15)19-12-13-4-3-5-14(17)11-13/h3-9,11H,2,10,12H2,1H3
InChIKeyIKELKENOEVDISU-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.82
Rot. Bonds6

About 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene

1-bromo-3-[(4-propoxyphenoxy)methyl]benzene (PubChem CID 60645272) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
PubChem CID60645272
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-bromo-3-[(4-propoxyphenoxy)methyl]benzene
SMILESCCCOc1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrO2/c1-2-10-18-15-6-8-16(9-7-15)19-12-13-4-3-5-14(17)11-13/h3-9,11H,2,10,12H2,1H3
InChIKeyIKELKENOEVDISU-UHFFFAOYSA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956
1-bromo-3-(propoxymethyl)benzene
CID 57057286
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
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CID 60880082
(1S)-1-[4-[(3-bromophenyl)methoxy]phenyl]ethanamine
CID 55190790
4-[(3-bromophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107170182
2-bromo-6-[(3-bromophenyl)methoxy]naphthalene
CID 7786828
2-(3-bromophenyl)-N-methyl-1-(4-propoxyphenyl)ethanamine
CID 63413320
1-[4-[(3-bromophenyl)methoxy]phenyl]propan-2-ol
CID 115495740

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene?
The IUPAC name of 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene (CID 60645272) is 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene is CCCOc1ccc(OCc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene?
The InChIKey is IKELKENOEVDISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-2-10-18-15-6-8-16(9-7-15)19-12-13-4-3-5-14(17)11-13/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene?
1-bromo-3-[(4-propoxyphenoxy)methyl]benzene has a molecular weight of 321.21 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(4-propoxyphenoxy)methyl]benzene is sourced from PubChem (CID 60645272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).