4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile

C18H18BrNO — CID 22688418

IUPAC4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccc(C#N)cc2)c(C(C)C)cc1Br
InChIInChI=1S/C18H18BrNO/c1-12(2)16-9-17(19)13(3)8-18(16)21-11-15-6-4-14(10-20)5-7-15/h4-9,12H,11H2,1-3H3
InChIKeyJDPNCAXRZMICAC-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.33
Rot. Bonds4

About 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile

4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 22688418) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
PubChem CID22688418
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccc(C#N)cc2)c(C(C)C)cc1Br
InChIInChI=1S/C18H18BrNO/c1-12(2)16-9-17(19)13(3)8-18(16)21-11-15-6-4-14(10-20)5-7-15/h4-9,12H,11H2,1-3H3
InChIKeyJDPNCAXRZMICAC-UHFFFAOYSA-N
XLogP5.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 5118754
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline
CID 22688159
4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
CID 60889996
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile (CID 22688418) is 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile is Cc1cc(OCc2ccc(C#N)cc2)c(C(C)C)cc1Br.
What is the InChIKey of 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is JDPNCAXRZMICAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-12(2)16-9-17(19)13(3)8-18(16)21-11-15-6-4-14(10-20)5-7-15/h4-9,12H,11H2,1-3H3.
What are the key properties of 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile has a molecular weight of 344.25 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).