2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile

C14H19NO — CID 65255390

IUPAC2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
SMILESCc1cccc(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C14H19NO/c1-12-6-4-7-13(10-12)16-9-5-8-14(2,3)11-15/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyGUMGLYUGZNRZID-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.70
Rot. Bonds5

About 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile

2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile (PubChem CID 65255390) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
PubChem CID65255390
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
SMILESCc1cccc(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C14H19NO/c1-12-6-4-7-13(10-12)16-9-5-8-14(2,3)11-15/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyGUMGLYUGZNRZID-UHFFFAOYSA-N
XLogP3.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile 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

2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile (CID 65255390) is 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile is Cc1cccc(OCCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile?
The InChIKey is GUMGLYUGZNRZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-12-6-4-7-13(10-12)16-9-5-8-14(2,3)11-15/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile?
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile is sourced from PubChem (CID 65255390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).