2-[1-(4-aminophenyl)propylidene]propanedinitrile

C12H11N3 — CID 129300743

IUPAC2-[1-(4-aminophenyl)propylidene]propanedinitrile
SMILESCCC(=C(C#N)C#N)c1ccc(N)cc1
InChIInChI=1S/C12H11N3/c1-2-12(10(7-13)8-14)9-3-5-11(15)6-4-9/h3-6H,2,15H2,1H3
InChIKeyASVMGDGCKPIHBA-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.48
Rot. Bonds2

About 2-[1-(4-aminophenyl)propylidene]propanedinitrile

2-[1-(4-aminophenyl)propylidene]propanedinitrile (PubChem CID 129300743) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[1-(4-aminophenyl)propylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-aminophenyl)propylidene]propanedinitrile
PubChem CID129300743
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-[1-(4-aminophenyl)propylidene]propanedinitrile
SMILESCCC(=C(C#N)C#N)c1ccc(N)cc1
InChIInChI=1S/C12H11N3/c1-2-12(10(7-13)8-14)9-3-5-11(15)6-4-9/h3-6H,2,15H2,1H3
InChIKeyASVMGDGCKPIHBA-UHFFFAOYSA-N
XLogP2.48
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile
CID 163455880
4-[1-(4-aminophenyl)-2-phenylbut-1-enyl]aniline
CID 72701917
1-(4-aminophenyl)propan-1-one
CID 6270
benzene-1,4-diamine;butane
CID 67434753
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;hydrochloride
CID 172690267
[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
CID 122463848
4-(1-ethoxyethenyl)aniline
CID 90447713
ethyl 4-aminobenzoate
CID 2337
(Z)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enenitrile
CID 125465868
1-tert-butyl-4-[(E)-4-(4-tert-butylphenyl)hex-3-en-3-yl]benzene
CID 23369110

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminophenyl)propylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-aminophenyl)propylidene]propanedinitrile (CID 129300743) is 2-[1-(4-aminophenyl)propylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-aminophenyl)propylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-aminophenyl)propylidene]propanedinitrile is CCC(=C(C#N)C#N)c1ccc(N)cc1.
What is the InChIKey of 2-[1-(4-aminophenyl)propylidene]propanedinitrile?
The InChIKey is ASVMGDGCKPIHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-2-12(10(7-13)8-14)9-3-5-11(15)6-4-9/h3-6H,2,15H2,1H3.
What are the key properties of 2-[1-(4-aminophenyl)propylidene]propanedinitrile?
2-[1-(4-aminophenyl)propylidene]propanedinitrile has a molecular weight of 197.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminophenyl)propylidene]propanedinitrile is sourced from PubChem (CID 129300743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).