3-(3-tert-butylphenyl)prop-2-ynenitrile

C13H13N — CID 164646726

IUPAC3-(3-tert-butylphenyl)prop-2-ynenitrile
SMILESCC(C)(C)c1cccc(C#CC#N)c1
InChIInChI=1S/C13H13N/c1-13(2,3)12-8-4-6-11(10-12)7-5-9-14/h4,6,8,10H,1-3H3
InChIKeyYIQHSTJNYKTFNK-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.86
Rot. Bonds

About 3-(3-tert-butylphenyl)prop-2-ynenitrile

3-(3-tert-butylphenyl)prop-2-ynenitrile (PubChem CID 164646726) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)prop-2-ynenitrile
PubChem CID164646726
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name3-(3-tert-butylphenyl)prop-2-ynenitrile
SMILESCC(C)(C)c1cccc(C#CC#N)c1
InChIInChI=1S/C13H13N/c1-13(2,3)12-8-4-6-11(10-12)7-5-9-14/h4,6,8,10H,1-3H3
InChIKeyYIQHSTJNYKTFNK-UHFFFAOYSA-N
XLogP2.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-tert-butylphenyl)prop-2-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

3-(3-tert-butylphenyl)-N,N-dimethylprop-2-ynamide
CID 167666046
2-methyl-2-[3-(2-trimethylsilylethynyl)phenyl]propanenitrile
CID 67187299
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
alumane;1,3-ditert-butylbenzene
CID 174392215
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
magnesium;1,3-ditert-butylbenzene;dibromide
CID 174717429
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
CID 116791128
2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile
CID 156764620

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)prop-2-ynenitrile?
The IUPAC name of 3-(3-tert-butylphenyl)prop-2-ynenitrile (CID 164646726) is 3-(3-tert-butylphenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-tert-butylphenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-tert-butylphenyl)prop-2-ynenitrile is CC(C)(C)c1cccc(C#CC#N)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)prop-2-ynenitrile?
The InChIKey is YIQHSTJNYKTFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-13(2,3)12-8-4-6-11(10-12)7-5-9-14/h4,6,8,10H,1-3H3.
What are the key properties of 3-(3-tert-butylphenyl)prop-2-ynenitrile?
3-(3-tert-butylphenyl)prop-2-ynenitrile has a molecular weight of 183.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)prop-2-ynenitrile is sourced from PubChem (CID 164646726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).