2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile

C16H16ClN3O — CID 97018179

IUPAC2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile
SMILESN#Cc1ccc(NC[C@H](CO)Cc2ccccn2)cc1Cl
InChIInChI=1S/C16H16ClN3O/c17-16-8-15(5-4-13(16)9-18)20-10-12(11-21)7-14-3-1-2-6-19-14/h1-6,8,12,20-21H,7,10-11H2/t12-/m1/s1
InChIKeyZONUBWOGLJCHGV-GFCCVEGCSA-N
MW301.78 g/mol
LogP2.87
Rot. Bonds6

About 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile

2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile (PubChem CID 97018179) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile
PubChem CID97018179
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile
SMILESN#Cc1ccc(NC[C@H](CO)Cc2ccccn2)cc1Cl
InChIInChI=1S/C16H16ClN3O/c17-16-8-15(5-4-13(16)9-18)20-10-12(11-21)7-14-3-1-2-6-19-14/h1-6,8,12,20-21H,7,10-11H2/t12-/m1/s1
InChIKeyZONUBWOGLJCHGV-GFCCVEGCSA-N
XLogP2.87
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile
CID 97018178
2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
CID 133400367
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-chloro-4-(pyridazin-3-ylmethylamino)benzonitrile
CID 106832844
2-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]-3-pyridin-2-ylpropan-1-ol
CID 133335592
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 81272878
1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793779
2-chloro-4-(quinolin-8-ylmethylamino)benzonitrile
CID 43347935
2-(pyridin-2-ylmethyl)-3-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-1-ol
CID 133455211
1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 94775392
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile (CID 97018179) is 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile is N#Cc1ccc(NC[C@H](CO)Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile?
The InChIKey is ZONUBWOGLJCHGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-16-8-15(5-4-13(16)9-18)20-10-12(11-21)7-14-3-1-2-6-19-14/h1-6,8,12,20-21H,7,10-11H2/t12-/m1/s1.
What are the key properties of 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile?
2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile has a molecular weight of 301.78 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]benzonitrile is sourced from PubChem (CID 97018179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).