4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile

C21H19N3O — CID 167991088

IUPAC4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNc2ccc(Cc3ccncc3)cc2)cc1
InChIInChI=1S/C21H19N3O/c22-14-18-1-5-19(6-2-18)21(25)15-24-20-7-3-16(4-8-20)13-17-9-11-23-12-10-17/h1-12,21,24-25H,13,15H2
InChIKeyGTNVTQVURADOOK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.69
Rot. Bonds6

About 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile

4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile (PubChem CID 167991088) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
PubChem CID167991088
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNc2ccc(Cc3ccncc3)cc2)cc1
InChIInChI=1S/C21H19N3O/c22-14-18-1-5-19(6-2-18)21(25)15-24-20-7-3-16(4-8-20)13-17-9-11-23-12-10-17/h1-12,21,24-25H,13,15H2
InChIKeyGTNVTQVURADOOK-UHFFFAOYSA-N
XLogP3.69
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60759325
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[2-(3-chloro-4-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 83108931
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
CID 60900218
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
CID 17383264
4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
CID 107598960
4-[[4-(methylamino)phenyl]methyl]benzonitrile
CID 147207222
4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355702
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile
CID 139633770

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile (CID 167991088) is 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile is N#Cc1ccc(C(O)CNc2ccc(Cc3ccncc3)cc2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile?
The InChIKey is GTNVTQVURADOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c22-14-18-1-5-19(6-2-18)21(25)15-24-20-7-3-16(4-8-20)13-17-9-11-23-12-10-17/h1-12,21,24-25H,13,15H2.
What are the key properties of 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile?
4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile is sourced from PubChem (CID 167991088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).