2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile

C14H16N4 — CID 168541826

IUPAC2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
SMILESCc1cccc(NC=C(C#N)C#N)c1NC(C)C
InChIInChI=1S/C14H16N4/c1-10(2)18-14-11(3)5-4-6-13(14)17-9-12(7-15)8-16/h4-6,9-10,17-18H,1-3H3
InChIKeyVUIJDYVREOXPBX-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.16
Rot. Bonds4

About 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile

2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile (PubChem CID 168541826) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
PubChem CID168541826
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
SMILESCc1cccc(NC=C(C#N)C#N)c1NC(C)C
InChIInChI=1S/C14H16N4/c1-10(2)18-14-11(3)5-4-6-13(14)17-9-12(7-15)8-16/h4-6,9-10,17-18H,1-3H3
InChIKeyVUIJDYVREOXPBX-UHFFFAOYSA-N
XLogP3.16
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide
CID 168520610
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
CID 168543446
2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
CID 4530845
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile (CID 168541826) is 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile is Cc1cccc(NC=C(C#N)C#N)c1NC(C)C.
What is the InChIKey of 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile?
The InChIKey is VUIJDYVREOXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(2)18-14-11(3)5-4-6-13(14)17-9-12(7-15)8-16/h4-6,9-10,17-18H,1-3H3.
What are the key properties of 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile?
2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile has a molecular weight of 240.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).