4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile

C17H16BrNO — CID 107088751

IUPAC4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C)cc(C#N)cc2C)ccc1CBr
InChIInChI=1S/C17H16BrNO/c1-11-8-16(5-4-15(11)9-18)20-17-12(2)6-14(10-19)7-13(17)3/h4-8H,9H2,1-3H3
InChIKeyIDADVAZWHBGHGP-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.17
Rot. Bonds3

About 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile

4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile (PubChem CID 107088751) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile
PubChem CID107088751
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(Oc2c(C)cc(C#N)cc2C)ccc1CBr
InChIInChI=1S/C17H16BrNO/c1-11-8-16(5-4-15(11)9-18)20-17-12(2)6-14(10-19)7-13(17)3/h4-8H,9H2,1-3H3
InChIKeyIDADVAZWHBGHGP-UHFFFAOYSA-N
XLogP5.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[[6-(1-hydroxyethyl)-3-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 83125700
1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
CID 107087431
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
CID 79167595
2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene
CID 107089041
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
CID 107089149
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
1-(bromomethyl)-4-(cyclopropylmethoxy)-2-methylbenzene
CID 68763979
4-[[6-(1-aminopropyl)-3-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 115940162
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile (CID 107088751) is 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile is Cc1cc(Oc2c(C)cc(C#N)cc2C)ccc1CBr.
What is the InChIKey of 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is IDADVAZWHBGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11-8-16(5-4-15(11)9-18)20-17-12(2)6-14(10-19)7-13(17)3/h4-8H,9H2,1-3H3.
What are the key properties of 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile?
4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 330.23 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 107088751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).