2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile

C15H22N6O — CID 3077644

IUPAC2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N
InChIInChI=1S/C15H22N6O/c1-18-15(12(8-16)9-17)20-7-6-19-10-13-4-5-14(22-13)11-21(2)3/h4-5,18-20H,6-7,10-11H2,1-3H3
InChIKeyPLQWDBQURPIPGP-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.50
Rot. Bonds9

About 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile

2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile (PubChem CID 3077644) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
PubChem CID3077644
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N
InChIInChI=1S/C15H22N6O/c1-18-15(12(8-16)9-17)20-7-6-19-10-13-4-5-14(22-13)11-21(2)3/h4-5,18-20H,6-7,10-11H2,1-3H3
InChIKeyPLQWDBQURPIPGP-UHFFFAOYSA-N
XLogP0.50
TPSA100.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile (CID 3077644) is 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile is CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N.
What is the InChIKey of 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
The InChIKey is PLQWDBQURPIPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-18-15(12(8-16)9-17)20-7-6-19-10-13-4-5-14(22-13)11-21(2)3/h4-5,18-20H,6-7,10-11H2,1-3H3.
What are the key properties of 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile has a molecular weight of 302.38 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile is sourced from PubChem (CID 3077644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).