4-(4-tert-butylphenyl)but-3-ynenitrile

C14H15N — CID 170475038

IUPAC4-(4-tert-butylphenyl)but-3-ynenitrile
SMILESCC(C)(C)c1ccc(C#CCC#N)cc1
InChIInChI=1S/C14H15N/c1-14(2,3)13-9-7-12(8-10-13)6-4-5-11-15/h7-10H,5H2,1-3H3
InChIKeyVQQNNHFGJMFAFV-UHFFFAOYSA-N
MW197.28 g/mol
LogP3.25
Rot. Bonds

About 4-(4-tert-butylphenyl)but-3-ynenitrile

4-(4-tert-butylphenyl)but-3-ynenitrile (PubChem CID 170475038) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)but-3-ynenitrile
PubChem CID170475038
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name4-(4-tert-butylphenyl)but-3-ynenitrile
SMILESCC(C)(C)c1ccc(C#CCC#N)cc1
InChIInChI=1S/C14H15N/c1-14(2,3)13-9-7-12(8-10-13)6-4-5-11-15/h7-10H,5H2,1-3H3
InChIKeyVQQNNHFGJMFAFV-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)but-3-ynenitrile 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
CID 170475275
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
CID 146002814
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475120
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-tert-butylphenyl)but-3-ynenitrile (CID 170475038) is 4-(4-tert-butylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)but-3-ynenitrile is CC(C)(C)c1ccc(C#CCC#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)but-3-ynenitrile?
The InChIKey is VQQNNHFGJMFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N/c1-14(2,3)13-9-7-12(8-10-13)6-4-5-11-15/h7-10H,5H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)but-3-ynenitrile?
4-(4-tert-butylphenyl)but-3-ynenitrile has a molecular weight of 197.28 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170475038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).