4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile

C18H20N2O — CID 60900218

IUPAC4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
SMILESCC(C)c1cccc(NCC(O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H20N2O/c1-13(2)16-4-3-5-17(10-16)20-12-18(21)15-8-6-14(11-19)7-9-15/h3-10,13,18,20-21H,12H2,1-2H3
InChIKeySVCSVKMWTCDKRE-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.83
Rot. Bonds5

About 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile

4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile (PubChem CID 60900218) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
PubChem CID60900218
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
SMILESCC(C)c1cccc(NCC(O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H20N2O/c1-13(2)16-4-3-5-17(10-16)20-12-18(21)15-8-6-14(11-19)7-9-15/h3-10,13,18,20-21H,12H2,1-2H3
InChIKeySVCSVKMWTCDKRE-UHFFFAOYSA-N
XLogP3.83
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60902513
2-(3-chloroanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897560
4-[2-(3-chloro-4-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 83108931
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
2-(3-ethylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60901862
2-(3-propan-2-ylanilino)-1-thiophen-2-ylethanol
CID 60899443
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
CID 107598960
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60759325
1-(dimethylamino)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60900023
4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
CID 167991088

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile (CID 60900218) is 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile is CC(C)c1cccc(NCC(O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile?
The InChIKey is SVCSVKMWTCDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(2)16-4-3-5-17(10-16)20-12-18(21)15-8-6-14(11-19)7-9-15/h3-10,13,18,20-21H,12H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile?
4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile is sourced from PubChem (CID 60900218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).