2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile

C14H15N3 — CID 168542165

IUPAC2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
SMILESCc1ccc(C(C)C)cc1NC=C(C#N)C#N
InChIInChI=1S/C14H15N3/c1-10(2)13-5-4-11(3)14(6-13)17-9-12(7-15)8-16/h4-6,9-10,17H,1-3H3
InChIKeyBPFBIGMJFLHILA-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.46
Rot. Bonds3

About 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile

2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile (PubChem CID 168542165) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
PubChem CID168542165
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
SMILESCc1ccc(C(C)C)cc1NC=C(C#N)C#N
InChIInChI=1S/C14H15N3/c1-10(2)13-5-4-11(3)14(6-13)17-9-12(7-15)8-16/h4-6,9-10,17H,1-3H3
InChIKeyBPFBIGMJFLHILA-UHFFFAOYSA-N
XLogP3.46
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2,2-dimethyl-3-(2-methyl-5-propan-2-ylanilino)propanenitrile
CID 115233811
2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile
CID 168542260
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
CID 168541919
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
CID 26485785
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
(2-methyl-5-propan-2-ylphenyl)hydrazine;hydrochloride
CID 155977870
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
CID 168541826
2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115220542
2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile
CID 168542259

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile (CID 168542165) is 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile is Cc1ccc(C(C)C)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile?
The InChIKey is BPFBIGMJFLHILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-10(2)13-5-4-11(3)14(6-13)17-9-12(7-15)8-16/h4-6,9-10,17H,1-3H3.
What are the key properties of 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile?
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile has a molecular weight of 225.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168542165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).