2-[4-(4-methylphenyl)phenoxy]propanenitrile

C16H15NO — CID 22688508

IUPAC2-[4-(4-methylphenyl)phenoxy]propanenitrile
SMILESCc1ccc(-c2ccc(OC(C)C#N)cc2)cc1
InChIInChI=1S/C16H15NO/c1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-13(2)11-17/h3-10,13H,1-2H3
InChIKeyPSPYHAYVIDWZEK-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.95
Rot. Bonds3

About 2-[4-(4-methylphenyl)phenoxy]propanenitrile

2-[4-(4-methylphenyl)phenoxy]propanenitrile (PubChem CID 22688508) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)phenoxy]propanenitrile
PubChem CID22688508
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-[4-(4-methylphenyl)phenoxy]propanenitrile
SMILESCc1ccc(-c2ccc(OC(C)C#N)cc2)cc1
InChIInChI=1S/C16H15NO/c1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-13(2)11-17/h3-10,13H,1-2H3
InChIKeyPSPYHAYVIDWZEK-UHFFFAOYSA-N
XLogP3.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-(4-methylphenyl)phenoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(1-cyanoethoxy)benzoate
CID 60644267
2-[4-[(1R)-1-hydroxypropyl]phenoxy]propanenitrile
CID 63365561
2-(3,4-difluorophenoxy)propanenitrile
CID 60666917
2-[4-[2-(methylamino)propyl]phenoxy]propanenitrile
CID 115494683
2-[(6-bromo-3-pyridinyl)oxy]propanenitrile
CID 107396751
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
2-(3-bromo-4-fluorophenoxy)propanenitrile
CID 83233217
2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
CID 111421582
2-(3-amino-4-methoxyphenoxy)propanenitrile
CID 103201436
2-(4-bromo-3-methoxyphenoxy)propanenitrile
CID 22688549
2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
CID 76915200

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)phenoxy]propanenitrile?
The IUPAC name of 2-[4-(4-methylphenyl)phenoxy]propanenitrile (CID 22688508) is 2-[4-(4-methylphenyl)phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)phenoxy]propanenitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)phenoxy]propanenitrile is Cc1ccc(-c2ccc(OC(C)C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)phenoxy]propanenitrile?
The InChIKey is PSPYHAYVIDWZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-13(2)11-17/h3-10,13H,1-2H3.
What are the key properties of 2-[4-(4-methylphenyl)phenoxy]propanenitrile?
2-[4-(4-methylphenyl)phenoxy]propanenitrile has a molecular weight of 237.30 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)phenoxy]propanenitrile is sourced from PubChem (CID 22688508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).