2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile

C13H13N3 — CID 168543102

IUPAC2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
SMILESCc1cc(C)c(NC=C(C#N)C#N)cc1C
InChIInChI=1S/C13H13N3/c1-9-4-11(3)13(5-10(9)2)16-8-12(6-14)7-15/h4-5,8,16H,1-3H3
InChIKeyFZMMNZDTDMONHY-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.95
Rot. Bonds2

About 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile

2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile (PubChem CID 168543102) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
PubChem CID168543102
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
SMILESCc1cc(C)c(NC=C(C#N)C#N)cc1C
InChIInChI=1S/C13H13N3/c1-9-4-11(3)13(5-10(9)2)16-8-12(6-14)7-15/h4-5,8,16H,1-3H3
InChIKeyFZMMNZDTDMONHY-UHFFFAOYSA-N
XLogP2.95
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028
2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile
CID 168542260
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
CID 26485785
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
CID 168541919

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile (CID 168543102) is 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile is Cc1cc(C)c(NC=C(C#N)C#N)cc1C.
What is the InChIKey of 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile?
The InChIKey is FZMMNZDTDMONHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9-4-11(3)13(5-10(9)2)16-8-12(6-14)7-15/h4-5,8,16H,1-3H3.
What are the key properties of 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile?
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile has a molecular weight of 211.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).