4-(3-tert-butyl-4-methylphenyl)butanenitrile

C15H21N — CID 83939219

IUPAC4-(3-tert-butyl-4-methylphenyl)butanenitrile
SMILESCc1ccc(CCCC#N)cc1C(C)(C)C
InChIInChI=1S/C15H21N/c1-12-8-9-13(7-5-6-10-16)11-14(12)15(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyLIALQDMKVHPHRM-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.14
Rot. Bonds3

About 4-(3-tert-butyl-4-methylphenyl)butanenitrile

4-(3-tert-butyl-4-methylphenyl)butanenitrile (PubChem CID 83939219) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(3-tert-butyl-4-methylphenyl)butanenitrile
PubChem CID83939219
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name4-(3-tert-butyl-4-methylphenyl)butanenitrile
SMILESCc1ccc(CCCC#N)cc1C(C)(C)C
InChIInChI=1S/C15H21N/c1-12-8-9-13(7-5-6-10-16)11-14(12)15(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyLIALQDMKVHPHRM-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-tert-butyl-4-methylphenyl)butanenitrile 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

4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
CID 60673937
4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
4-anthracen-2-ylbutanenitrile
CID 102026436
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-methylphenyl)butanenitrile?
The IUPAC name of 4-(3-tert-butyl-4-methylphenyl)butanenitrile (CID 83939219) is 4-(3-tert-butyl-4-methylphenyl)butanenitrile.
What is the SMILES notation for 4-(3-tert-butyl-4-methylphenyl)butanenitrile?
The canonical SMILES for 4-(3-tert-butyl-4-methylphenyl)butanenitrile is Cc1ccc(CCCC#N)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-methylphenyl)butanenitrile?
The InChIKey is LIALQDMKVHPHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-12-8-9-13(7-5-6-10-16)11-14(12)15(2,3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 4-(3-tert-butyl-4-methylphenyl)butanenitrile?
4-(3-tert-butyl-4-methylphenyl)butanenitrile has a molecular weight of 215.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-methylphenyl)butanenitrile is sourced from PubChem (CID 83939219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).