2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile

C17H12ClN3O2 — CID 168543610

IUPAC2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Oc2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C17H12ClN3O2/c18-14-1-4-16(5-2-14)23-17-6-3-15(7-13(17)11-22)21-10-12(8-19)9-20/h1-7,10,21-22H,11H2
InChIKeyDWPVKTSDGCKZNZ-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.97
Rot. Bonds5

About 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile

2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile (PubChem CID 168543610) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
PubChem CID168543610
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Oc2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C17H12ClN3O2/c18-14-1-4-16(5-2-14)23-17-6-3-15(7-13(17)11-22)21-10-12(8-19)9-20/h1-7,10,21-22H,11H2
InChIKeyDWPVKTSDGCKZNZ-UHFFFAOYSA-N
XLogP3.97
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544216
[4-chloro-2-(4-chlorophenoxy)phenyl]methanol
CID 86078233
2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
CID 168542394
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
CID 168544169
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
CID 168543678
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604000
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
[5-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methanol
CID 114846231

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile (CID 168543610) is 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Oc2ccc(Cl)cc2)c(CO)c1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile?
The InChIKey is DWPVKTSDGCKZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-14-1-4-16(5-2-14)23-17-6-3-15(7-13(17)11-22)21-10-12(8-19)9-20/h1-7,10,21-22H,11H2.
What are the key properties of 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile?
2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile has a molecular weight of 325.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).