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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Related Compounds

1-(3-Methylbenzyl)imidazolidin-2-one
CID 3236942
1-Methyl-2-phenylimidazolidine
CID 40746
Benzonitrile, 3-((butylamino)methyl)-
CID 457598
2-Phenylimidazolidine
CID 22419383
1-Methyl-2-(4-methylphenyl)imidazolidine
CID 55027
Benzonitrile, 3-[(pentylamino)methyl]-
CID 457599
3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile
CID 70404513
3-[[2-Aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile
CID 170696018
[2-(Dimethylamino)ethyl][(3-methylphenyl)methyl]amine
CID 4041511
N-Methyl-3-[(pyrrolidin-1-y)lmethyl]benzylamine
CID 18525873
3-[[2-[Cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile
CID 56823181
3-{[(2-Amino-ethyl)-ethyl-amino]-methyl}-benzonitrile
CID 66568362

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).