4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile

C16H23NO — CID 96662662

IUPAC4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
SMILESCOc1cc(C)c(CCCC#N)cc1C(C)(C)C
InChIInChI=1S/C16H23NO/c1-12-10-15(18-5)14(16(2,3)4)11-13(12)8-6-7-9-17/h10-11H,6-8H2,1-5H3
InChIKeyHIIANIDJDNOWHD-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.15
Rot. Bonds4

About 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile

4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile (PubChem CID 96662662) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
PubChem CID96662662
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
SMILESCOc1cc(C)c(CCCC#N)cc1C(C)(C)C
InChIInChI=1S/C16H23NO/c1-12-10-15(18-5)14(16(2,3)4)11-13(12)8-6-7-9-17/h10-11H,6-8H2,1-5H3
InChIKeyHIIANIDJDNOWHD-UHFFFAOYSA-N
XLogP4.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.15
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

5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
CID 98017001
4-(4-tert-butyl-5-methoxy-2-methylphenyl)butan-1-amine
CID 117377717
2-(5-tert-butyl-4-methoxy-2-methylphenyl)acetamide
CID 82496629
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile
CID 98014651
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
N-[2-(5-tert-butyl-4-methoxy-2-methylphenyl)ethyl]ethanesulfonamide
CID 110788400
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
2-amino-N-[(5-tert-butyl-4-methoxy-2-methylphenyl)methyl]acetamide
CID 96678465
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile?
The IUPAC name of 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile (CID 96662662) is 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile.
What is the SMILES notation for 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile?
The canonical SMILES for 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile is COc1cc(C)c(CCCC#N)cc1C(C)(C)C.
What is the InChIKey of 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile?
The InChIKey is HIIANIDJDNOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-10-15(18-5)14(16(2,3)4)11-13(12)8-6-7-9-17/h10-11H,6-8H2,1-5H3.
What are the key properties of 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile?
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile has a molecular weight of 245.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile is sourced from PubChem (CID 96662662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).