2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile

C15H16N4 — CID 142181880

IUPAC2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCc1cc(C)cc(CN2CCNC2=C(C#N)C#N)c1
InChIInChI=1S/C15H16N4/c1-11-5-12(2)7-13(6-11)10-19-4-3-18-15(19)14(8-16)9-17/h5-7,18H,3-4,10H2,1-2H3
InChIKeyTYAAOYKVNLAICI-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.97
Rot. Bonds2

About 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 142181880) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID142181880
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCc1cc(C)cc(CN2CCNC2=C(C#N)C#N)c1
InChIInChI=1S/C15H16N4/c1-11-5-12(2)7-13(6-11)10-19-4-3-18-15(19)14(8-16)9-17/h5-7,18H,3-4,10H2,1-2H3
InChIKeyTYAAOYKVNLAICI-UHFFFAOYSA-N
XLogP1.97
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile (CID 142181880) is 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile is Cc1cc(C)cc(CN2CCNC2=C(C#N)C#N)c1.
What is the InChIKey of 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is TYAAOYKVNLAICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-5-12(2)7-13(6-11)10-19-4-3-18-15(19)14(8-16)9-17/h5-7,18H,3-4,10H2,1-2H3.
What are the key properties of 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 252.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethylphenyl)methyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 142181880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).