3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile

C17H16BrNO2 — CID 68711052

IUPAC3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile
SMILESCC(COCc1ccccc1)Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C17H16BrNO2/c1-13(11-20-12-14-5-3-2-4-6-14)21-17-8-15(10-19)7-16(18)9-17/h2-9,13H,11-12H2,1H3
InChIKeyIUIRSDMYVIDNGB-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.30
Rot. Bonds6

About 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile

3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile (PubChem CID 68711052) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile
PubChem CID68711052
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile
SMILESCC(COCc1ccccc1)Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C17H16BrNO2/c1-13(11-20-12-14-5-3-2-4-6-14)21-17-8-15(10-19)7-16(18)9-17/h2-9,13H,11-12H2,1H3
InChIKeyIUIRSDMYVIDNGB-UHFFFAOYSA-N
XLogP4.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
3-bromo-5-[(2-bromophenyl)methoxy]benzonitrile
CID 102818236
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
CID 68671106
3-bromo-5-(2-ethylphenoxy)benzonitrile
CID 102817958
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
methyl(1-phenylmethoxypropan-2-yl)cyanamide
CID 175240736
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390
4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile
CID 132554911
4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole
CID 170648527
1-bromo-3-phenylmethoxy-5-propan-2-ylbenzene
CID 162421142

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile?
The IUPAC name of 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile (CID 68711052) is 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile is CC(COCc1ccccc1)Oc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile?
The InChIKey is IUIRSDMYVIDNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-13(11-20-12-14-5-3-2-4-6-14)21-17-8-15(10-19)7-16(18)9-17/h2-9,13H,11-12H2,1H3.
What are the key properties of 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile?
3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-phenylmethoxypropan-2-yloxy)benzonitrile is sourced from PubChem (CID 68711052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).