2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile

C15H18N4O2 — CID 168543930

IUPAC2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile
SMILESCN(C)C(CO)C(O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C15H18N4O2/c1-19(2)14(10-20)15(21)12-3-5-13(6-4-12)18-9-11(7-16)8-17/h3-6,9,14-15,18,20-21H,10H2,1-2H3
InChIKeyWCJXKCCTSJHWQW-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.99
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile

2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile (PubChem CID 168543930) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile
PubChem CID168543930
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile
SMILESCN(C)C(CO)C(O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C15H18N4O2/c1-19(2)14(10-20)15(21)12-3-5-13(6-4-12)18-9-11(7-16)8-17/h3-6,9,14-15,18,20-21H,10H2,1-2H3
InChIKeyWCJXKCCTSJHWQW-UHFFFAOYSA-N
XLogP0.99
TPSA103.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
CID 168543395
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
CID 168542154
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
N-[4-(1,2,3-trihydroxypropyl)phenyl]formamide
CID 168654124
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
2-[(4-butylsulfanylanilino)methylidene]propanedinitrile
CID 17380148
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003
methyl 4-[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563593
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile (CID 168543930) is 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile is CN(C)C(CO)C(O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile?
The InChIKey is WCJXKCCTSJHWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-19(2)14(10-20)15(21)12-3-5-13(6-4-12)18-9-11(7-16)8-17/h3-6,9,14-15,18,20-21H,10H2,1-2H3.
What are the key properties of 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile?
2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile has a molecular weight of 286.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).