3-(4-propylphenyl)but-2-enenitrile

C13H15N — CID 76913920

IUPAC3-(4-propylphenyl)but-2-enenitrile
SMILESCCCc1ccc(C(C)=CC#N)cc1
InChIInChI=1S/C13H15N/c1-3-4-12-5-7-13(8-6-12)11(2)9-10-14/h5-9H,3-4H2,1-2H3
InChIKeyGMYUHEMELHALLB-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.57
Rot. Bonds3

About 3-(4-propylphenyl)but-2-enenitrile

3-(4-propylphenyl)but-2-enenitrile (PubChem CID 76913920) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-(4-propylphenyl)but-2-enenitrile.

Molecular Properties

Compound Name3-(4-propylphenyl)but-2-enenitrile
PubChem CID76913920
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name3-(4-propylphenyl)but-2-enenitrile
SMILESCCCc1ccc(C(C)=CC#N)cc1
InChIInChI=1S/C13H15N/c1-3-4-12-5-7-13(8-6-12)11(2)9-10-14/h5-9H,3-4H2,1-2H3
InChIKeyGMYUHEMELHALLB-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylprop-1-en-2-yl)-4-propylbenzene
CID 57256038
3-pyridin-4-ylbut-2-enenitrile
CID 76913842
1-[(2E,4Z)-4-methylhepta-2,4,6-trien-2-yl]-4-propylbenzene
CID 143872208
ethane;4-propylbenzoic acid
CID 91047964
2-methyl-1-(4-propylphenyl)prop-1-en-1-amine
CID 170745986
4-[1-(4-propylphenyl)ethylideneamino]benzonitrile
CID 71370540
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
1-prop-1-en-2-yl-4-[(4-propylphenyl)methyl]benzene
CID 153374408
N'-hydroxy-4-propylbenzohydrazide
CID 18359035
N-methyl-1-(4-propylphenyl)methanamine
CID 20666221
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
3-methylbut-3-enenitrile;propylbenzene
CID 142155558

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylphenyl)but-2-enenitrile?
The IUPAC name of 3-(4-propylphenyl)but-2-enenitrile (CID 76913920) is 3-(4-propylphenyl)but-2-enenitrile.
What is the SMILES notation for 3-(4-propylphenyl)but-2-enenitrile?
The canonical SMILES for 3-(4-propylphenyl)but-2-enenitrile is CCCc1ccc(C(C)=CC#N)cc1.
What is the InChIKey of 3-(4-propylphenyl)but-2-enenitrile?
The InChIKey is GMYUHEMELHALLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-3-4-12-5-7-13(8-6-12)11(2)9-10-14/h5-9H,3-4H2,1-2H3.
What are the key properties of 3-(4-propylphenyl)but-2-enenitrile?
3-(4-propylphenyl)but-2-enenitrile has a molecular weight of 185.27 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylphenyl)but-2-enenitrile is sourced from PubChem (CID 76913920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).