2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile

C12H11N3O — CID 168541764

IUPAC2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
SMILESCC(O)c1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C12H11N3O/c1-9(16)11-4-2-3-5-12(11)15-8-10(6-13)7-14/h2-5,8-9,15-16H,1H3
InChIKeyPTUMEZFLWRJSBA-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.08
Rot. Bonds3

About 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile

2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile (PubChem CID 168541764) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
PubChem CID168541764
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
SMILESCC(O)c1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C12H11N3O/c1-9(16)11-4-2-3-5-12(11)15-8-10(6-13)7-14/h2-5,8-9,15-16H,1H3
InChIKeyPTUMEZFLWRJSBA-UHFFFAOYSA-N
XLogP2.08
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethenylanilino)methylidene]propanedinitrile
CID 168542247
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544069
2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
CID 168541826
1-[2-(1-hydroxyethylamino)phenyl]ethanol
CID 141441966
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
CID 4530845
2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168542368
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544753
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile (CID 168541764) is 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile is CC(O)c1ccccc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile?
The InChIKey is PTUMEZFLWRJSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9(16)11-4-2-3-5-12(11)15-8-10(6-13)7-14/h2-5,8-9,15-16H,1H3.
What are the key properties of 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile?
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile has a molecular weight of 213.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).