2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile

C19H25N3 — CID 21288905

IUPAC2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCC(C)N(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)CC
InChIInChI=1S/C19H25N3/c1-6-15(4)22(16(5)7-2)19-9-8-18(14(3)10-19)11-17(12-20)13-21/h8-11,15-16H,6-7H2,1-5H3
InChIKeyCDGIZLNIWPVZLY-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.83
Rot. Bonds6

About 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile

2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile (PubChem CID 21288905) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile
PubChem CID21288905
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCC(C)N(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)CC
InChIInChI=1S/C19H25N3/c1-6-15(4)22(16(5)7-2)19-9-8-18(14(3)10-19)11-17(12-20)13-21/h8-11,15-16H,6-7H2,1-5H3
InChIKeyCDGIZLNIWPVZLY-UHFFFAOYSA-N
XLogP4.83
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile (CID 21288905) is 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile is CCC(C)N(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)CC.
What is the InChIKey of 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The InChIKey is CDGIZLNIWPVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-6-15(4)22(16(5)7-2)19-9-8-18(14(3)10-19)11-17(12-20)13-21/h8-11,15-16H,6-7H2,1-5H3.
What are the key properties of 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile?
2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile has a molecular weight of 295.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 21288905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).