4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile

C16H15ClN2O — CID 93355702

IUPAC4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC[C@H](O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2O/c17-15-7-5-14(6-8-15)16(20)11-19-10-13-3-1-12(9-18)2-4-13/h1-8,16,19-20H,10-11H2/t16-/m0/s1
InChIKeyBWYZRUVKXFBMCF-INIZCTEOSA-N
MW286.76 g/mol
LogP3.03
Rot. Bonds5

About 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile

4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile (PubChem CID 93355702) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
PubChem CID93355702
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC[C@H](O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2O/c17-15-7-5-14(6-8-15)16(20)11-19-10-13-3-1-12(9-18)2-4-13/h1-8,16,19-20H,10-11H2/t16-/m0/s1
InChIKeyBWYZRUVKXFBMCF-INIZCTEOSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2-fluorophenyl)methylamino]-1-hydroxyethyl]benzonitrile
CID 60899902
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355701
1-(4-chlorophenyl)-2-[(3,5-difluorophenyl)methylamino]ethanol
CID 110888261
1-(4-chlorophenyl)-2-[(3-chlorophenyl)methylamino]ethanol
CID 60724900
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 62538937
1-(4-chlorophenyl)-2-[(3-methylphenyl)methylamino]ethanol
CID 60728914
4-[2-(3-chloro-4-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 83108931
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
5-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2-methoxyphenol
CID 94803138
1-(4-chlorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60724752
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile (CID 93355702) is 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile is N#Cc1ccc(CNC[C@H](O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
The InChIKey is BWYZRUVKXFBMCF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-15-7-5-14(6-8-15)16(20)11-19-10-13-3-1-12(9-18)2-4-13/h1-8,16,19-20H,10-11H2/t16-/m0/s1.
What are the key properties of 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile?
4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 93355702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).