2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile

C18H17N3 — CID 139080643

IUPAC2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile
SMILESCCCN1C(C)=CC(=C(C#N)C#N)C=C1c1ccccc1
InChIInChI=1S/C18H17N3/c1-3-9-21-14(2)10-16(17(12-19)13-20)11-18(21)15-7-5-4-6-8-15/h4-8,10-11H,3,9H2,1-2H3
InChIKeyPTGGGCPDGVTWPP-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.00
Rot. Bonds3

About 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile

2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile (PubChem CID 139080643) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile
PubChem CID139080643
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile
SMILESCCCN1C(C)=CC(=C(C#N)C#N)C=C1c1ccccc1
InChIInChI=1S/C18H17N3/c1-3-9-21-14(2)10-16(17(12-19)13-20)11-18(21)15-7-5-4-6-8-15/h4-8,10-11H,3,9H2,1-2H3
InChIKeyPTGGGCPDGVTWPP-UHFFFAOYSA-N
XLogP4.00
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzphetamine
CID 5311017
Benzyl triethylammonium chloride
CID 66133
Benzfetamine
CID 2341
Benzphetamine Hydrochloride
CID 11558159
N-benzyl-N-methyl-1-phenylmethanamine
CID 21583
Myristalkonium ion
CID 8756
Benzalkonium
CID 2330
Cetalkonium
CID 31203
Benzyltrimethylammonium
CID 5964
Benzyldimethyloctylammonium chloride
CID 13740
Benzododecinium
CID 8754
Benzyltriethylammonium
CID 17208

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile (CID 139080643) is 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile is CCCN1C(C)=CC(=C(C#N)C#N)C=C1c1ccccc1.
What is the InChIKey of 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile?
The InChIKey is PTGGGCPDGVTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-3-9-21-14(2)10-16(17(12-19)13-20)11-18(21)15-7-5-4-6-8-15/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile?
2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile has a molecular weight of 275.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-phenyl-1-propyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 139080643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).