4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile

C16H14BrNO — CID 114484338

IUPAC4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(CBr)cc1
InChIInChI=1S/C16H14BrNO/c1-12-8-14(10-18)2-5-15(12)11-19-16-6-3-13(9-17)4-7-16/h2-8H,9,11H2,1H3
InChIKeyPWYLPDDWPZKWBQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.34
Rot. Bonds4

About 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile

4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 114484338) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
PubChem CID114484338
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(CBr)cc1
InChIInChI=1S/C16H14BrNO/c1-12-8-14(10-18)2-5-15(12)11-19-16-6-3-13(9-17)4-7-16/h2-8H,9,11H2,1H3
InChIKeyPWYLPDDWPZKWBQ-UHFFFAOYSA-N
XLogP4.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.34
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-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114485078
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile (CID 114484338) is 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(CBr)cc1.
What is the InChIKey of 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is PWYLPDDWPZKWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-12-8-14(10-18)2-5-15(12)11-19-16-6-3-13(9-17)4-7-16/h2-8H,9,11H2,1H3.
What are the key properties of 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile?
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).