2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile

C14H21N3 — CID 54099191

IUPAC2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
SMILESCCC(C)N(C=CC=C(C#N)C#N)C(C)CC
InChIInChI=1S/C14H21N3/c1-5-12(3)17(13(4)6-2)9-7-8-14(10-15)11-16/h7-9,12-13H,5-6H2,1-4H3
InChIKeyMZIQBEDPJYXSRI-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.37
Rot. Bonds6

About 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile

2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile (PubChem CID 54099191) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
PubChem CID54099191
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
SMILESCCC(C)N(C=CC=C(C#N)C#N)C(C)CC
InChIInChI=1S/C14H21N3/c1-5-12(3)17(13(4)6-2)9-7-8-14(10-15)11-16/h7-9,12-13H,5-6H2,1-4H3
InChIKeyMZIQBEDPJYXSRI-UHFFFAOYSA-N
XLogP3.37
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile (CID 54099191) is 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile is CCC(C)N(C=CC=C(C#N)C#N)C(C)CC.
What is the InChIKey of 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile?
The InChIKey is MZIQBEDPJYXSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-5-12(3)17(13(4)6-2)9-7-8-14(10-15)11-16/h7-9,12-13H,5-6H2,1-4H3.
What are the key properties of 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile?
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile has a molecular weight of 231.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 54099191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).