3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)

C12H15N2Y3- — CID 58625901

IUPAC3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)
SMILESCc1c[c-]c(N(C)CCC#N)cc1C.[Y].[Y].[Y]
InChIInChI=1S/C12H15N2.3Y/c1-10-5-6-12(9-11(10)2)14(3)8-4-7-13;;;/h5,9H,4,8H2,1-3H3;;;/q-1;;;
InChIKeyONWMGANYXNPJCU-UHFFFAOYSA-N
MW453.98 g/mol
LogP2.45
Rot. Bonds3

About 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)

3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium) (PubChem CID 58625901) has the molecular formula C12H15N2Y3- and a molecular weight of 453.98 g/mol. Its IUPAC name is 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium).

Molecular Properties

Compound Name3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)
PubChem CID58625901
Molecular FormulaC12H15N2Y3-
Molecular Weight453.98 g/mol
Exact Mass453.84
IUPAC Name3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)
SMILESCc1c[c-]c(N(C)CCC#N)cc1C.[Y].[Y].[Y]
InChIInChI=1S/C12H15N2.3Y/c1-10-5-6-12(9-11(10)2)14(3)8-4-7-13;;;/h5,9H,4,8H2,1-3H3;;;/q-1;;;
InChIKeyONWMGANYXNPJCU-UHFFFAOYSA-N
XLogP2.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile
CID 2307848
(1-butyl-2,6-dimethylpyridin-4(1H)-ylidene)propanedinitrile
CID 3516772
2-(1-Ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 88913628
(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile
CID 139063365
2-(1,2,6-Trimethyl-4-pyridinylidene)propanedinitrile
CID 16737639
1,5-Dimethyl-6-methylidene-2,3-dihydropyridine
CID 57786338
N-ethyl-N,3,4-trimethylbenzene-6-id-1-amine;tridecakis(yttrium)
CID 58625893
2-(2,6-Dimethyl-1-prop-2-enyl-4-pyridinylidene)-2-isocyanoacetonitrile
CID 58943109
2-(2,6-Dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile
CID 59702699
2-(2,6-Dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile
CID 86054069
2-[1-[3-(Dimethylamino)propyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile
CID 88944498
3-but-2-enylidene-1-methyl-2H-pyrrole-5-carbonitrile
CID 123515560

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)?
The IUPAC name of 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium) (CID 58625901) is 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium).
What is the SMILES notation for 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)?
The canonical SMILES for 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium) is Cc1c[c-]c(N(C)CCC#N)cc1C.[Y].[Y].[Y].
What is the InChIKey of 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)?
The InChIKey is ONWMGANYXNPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2.3Y/c1-10-5-6-12(9-11(10)2)14(3)8-4-7-13;;;/h5,9H,4,8H2,1-3H3;;;/q-1;;;.
What are the key properties of 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium)?
3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium) has a molecular weight of 453.98 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylbenzene-6-id-1-yl)-methylamino]propanenitrile;tris(yttrium) is sourced from PubChem (CID 58625901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).