5-(4-methoxy-3-methylphenyl)pentanenitrile

C13H17NO — CID 96657164

IUPAC5-(4-methoxy-3-methylphenyl)pentanenitrile
SMILESCOc1ccc(CCCCC#N)cc1C
InChIInChI=1S/C13H17NO/c1-11-10-12(6-4-3-5-9-14)7-8-13(11)15-2/h7-8,10H,3-6H2,1-2H3
InChIKeyLDZNZCSEQCUXHQ-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.24
Rot. Bonds5

About 5-(4-methoxy-3-methylphenyl)pentanenitrile

5-(4-methoxy-3-methylphenyl)pentanenitrile (PubChem CID 96657164) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 5-(4-methoxy-3-methylphenyl)pentanenitrile.

Molecular Properties

Compound Name5-(4-methoxy-3-methylphenyl)pentanenitrile
PubChem CID96657164
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name5-(4-methoxy-3-methylphenyl)pentanenitrile
SMILESCOc1ccc(CCCCC#N)cc1C
InChIInChI=1S/C13H17NO/c1-11-10-12(6-4-3-5-9-14)7-8-13(11)15-2/h7-8,10H,3-6H2,1-2H3
InChIKeyLDZNZCSEQCUXHQ-UHFFFAOYSA-N
XLogP3.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.24
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

ethyl 5-(4-cyanobutyl)-2-methoxybenzoate
CID 10967274
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
N-ethyl-3-(4-methoxy-3-methylphenyl)propan-1-amine
CID 98014025
N-tert-butyl-5-(4-methoxy-3-methylphenyl)pentan-1-amine
CID 65305391
N-[5-(3-cyanopropyl)-2-methoxyphenyl]acetamide
CID 96660405
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
N-(2-methoxyethyl)-5-(4-methoxy-3-methylphenyl)pentan-1-amine
CID 65305186
ethane;1-methoxy-2-methyl-4-propylbenzene;prop-1-yne
CID 142112207
2-[4-(4-methoxy-3-methylphenyl)phenyl]acetonitrile
CID 82044296
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-methylphenyl)pentanenitrile?
The IUPAC name of 5-(4-methoxy-3-methylphenyl)pentanenitrile (CID 96657164) is 5-(4-methoxy-3-methylphenyl)pentanenitrile.
What is the SMILES notation for 5-(4-methoxy-3-methylphenyl)pentanenitrile?
The canonical SMILES for 5-(4-methoxy-3-methylphenyl)pentanenitrile is COc1ccc(CCCCC#N)cc1C.
What is the InChIKey of 5-(4-methoxy-3-methylphenyl)pentanenitrile?
The InChIKey is LDZNZCSEQCUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-11-10-12(6-4-3-5-9-14)7-8-13(11)15-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 5-(4-methoxy-3-methylphenyl)pentanenitrile?
5-(4-methoxy-3-methylphenyl)pentanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methylphenyl)pentanenitrile is sourced from PubChem (CID 96657164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).