4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile

C16H17N3O — CID 81403976

IUPAC4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
SMILESC[C@H](NCC(O)c1ccc(C#N)cc1)c1cccnc1
InChIInChI=1S/C16H17N3O/c1-12(15-3-2-8-18-10-15)19-11-16(20)14-6-4-13(9-17)5-7-14/h2-8,10,12,16,19-20H,11H2,1H3/t12-,16?/m0/s1
InChIKeyNHVXMMGTRNZSJF-HKALDPMFSA-N
MW267.33 g/mol
LogP2.34
Rot. Bonds5

About 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile

4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile (PubChem CID 81403976) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
PubChem CID81403976
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
SMILESC[C@H](NCC(O)c1ccc(C#N)cc1)c1cccnc1
InChIInChI=1S/C16H17N3O/c1-12(15-3-2-8-18-10-15)19-11-16(20)14-6-4-13(9-17)5-7-14/h2-8,10,12,16,19-20H,11H2,1H3/t12-,16?/m0/s1
InChIKeyNHVXMMGTRNZSJF-HKALDPMFSA-N
XLogP2.34
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-(1-pyridin-3-ylethylamino)ethanol
CID 43499221
(1S)-1-(4-methylphenyl)-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethanol
CID 97158238
1-(4-nitrophenyl)-2-(1-pyridin-3-ylethylamino)ethanol
CID 78956198
4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
CID 81407237
(2S)-1-[[(1S)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 93082162
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3,3,3-trifluoro-2-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]propanenitrile
CID 103367453
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
CID 81404677
2-(4-cyanophenoxy)-N-(1-pyridin-3-ylethyl)acetamide
CID 43396288

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile (CID 81403976) is 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile is C[C@H](NCC(O)c1ccc(C#N)cc1)c1cccnc1.
What is the InChIKey of 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile?
The InChIKey is NHVXMMGTRNZSJF-HKALDPMFSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12(15-3-2-8-18-10-15)19-11-16(20)14-6-4-13(9-17)5-7-14/h2-8,10,12,16,19-20H,11H2,1H3/t12-,16?/m0/s1.
What are the key properties of 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81403976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).