2-[(3-tert-butylanilino)methylidene]propanedinitrile

C14H15N3 — CID 168541424

IUPAC2-[(3-tert-butylanilino)methylidene]propanedinitrile
SMILESCC(C)(C)c1cccc(NC=C(C#N)C#N)c1
InChIInChI=1S/C14H15N3/c1-14(2,3)12-5-4-6-13(7-12)17-10-11(8-15)9-16/h4-7,10,17H,1-3H3
InChIKeyQPBWPFJZKCJOOE-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.33
Rot. Bonds2

About 2-[(3-tert-butylanilino)methylidene]propanedinitrile

2-[(3-tert-butylanilino)methylidene]propanedinitrile (PubChem CID 168541424) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(3-tert-butylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butylanilino)methylidene]propanedinitrile
PubChem CID168541424
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name2-[(3-tert-butylanilino)methylidene]propanedinitrile
SMILESCC(C)(C)c1cccc(NC=C(C#N)C#N)c1
InChIInChI=1S/C14H15N3/c1-14(2,3)12-5-4-6-13(7-12)17-10-11(8-15)9-16/h4-7,10,17H,1-3H3
InChIKeyQPBWPFJZKCJOOE-UHFFFAOYSA-N
XLogP3.33
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.33
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-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168543527
2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
CID 168542139
3-(2,2-dicyanoethenylamino)-N,N-diethylbenzamide
CID 17194664
2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
CID 168542375
alumane;1,3-ditert-butylbenzene
CID 174392215
2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile
CID 168541977
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-tert-butylanilino)methylidene]propanedinitrile (CID 168541424) is 2-[(3-tert-butylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-tert-butylanilino)methylidene]propanedinitrile is CC(C)(C)c1cccc(NC=C(C#N)C#N)c1.
What is the InChIKey of 2-[(3-tert-butylanilino)methylidene]propanedinitrile?
The InChIKey is QPBWPFJZKCJOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-14(2,3)12-5-4-6-13(7-12)17-10-11(8-15)9-16/h4-7,10,17H,1-3H3.
What are the key properties of 2-[(3-tert-butylanilino)methylidene]propanedinitrile?
2-[(3-tert-butylanilino)methylidene]propanedinitrile has a molecular weight of 225.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).