5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile

C15H16N2S — CID 62067065

IUPAC5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile
SMILESCCCNCc1ccccc1-c1ccc(C#N)s1
InChIInChI=1S/C15H16N2S/c1-2-9-17-11-12-5-3-4-6-14(12)15-8-7-13(10-16)18-15/h3-8,17H,2,9,11H2,1H3
InChIKeyQIZVJVHFUUPKKL-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.79
Rot. Bonds5

About 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile

5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile (PubChem CID 62067065) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile
PubChem CID62067065
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile
SMILESCCCNCc1ccccc1-c1ccc(C#N)s1
InChIInChI=1S/C15H16N2S/c1-2-9-17-11-12-5-3-4-6-14(12)15-8-7-13(10-16)18-15/h3-8,17H,2,9,11H2,1H3
InChIKeyQIZVJVHFUUPKKL-UHFFFAOYSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile (CID 62067065) is 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile is CCCNCc1ccccc1-c1ccc(C#N)s1.
What is the InChIKey of 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile?
The InChIKey is QIZVJVHFUUPKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-2-9-17-11-12-5-3-4-6-14(12)15-8-7-13(10-16)18-15/h3-8,17H,2,9,11H2,1H3.
What are the key properties of 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile?
5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propylaminomethyl)phenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 62067065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).