5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile

C19H21NO — CID 82136917

IUPAC5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
SMILESCc1cc(C)cc(OCCCC(C#N)c2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-15-11-16(2)13-19(12-15)21-10-6-9-18(14-20)17-7-4-3-5-8-17/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3
InChIKeyDEIWMFRXDLOPEA-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.77
Rot. Bonds6

About 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile

5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile (PubChem CID 82136917) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile.

Molecular Properties

Compound Name5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
PubChem CID82136917
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
SMILESCc1cc(C)cc(OCCCC(C#N)c2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-15-11-16(2)13-19(12-15)21-10-6-9-18(14-20)17-7-4-3-5-8-17/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3
InChIKeyDEIWMFRXDLOPEA-UHFFFAOYSA-N
XLogP4.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
CID 82137856
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
CID 82137305
2-(4-methylphenyl)-5-phenylpentanenitrile
CID 82137049

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile?
The IUPAC name of 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile (CID 82136917) is 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile.
What is the SMILES notation for 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile?
The canonical SMILES for 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile is Cc1cc(C)cc(OCCCC(C#N)c2ccccc2)c1.
What is the InChIKey of 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile?
The InChIKey is DEIWMFRXDLOPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-15-11-16(2)13-19(12-15)21-10-6-9-18(14-20)17-7-4-3-5-8-17/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3.
What are the key properties of 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile?
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile is sourced from PubChem (CID 82136917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).