2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile

C12H15ClN2O — CID 79249961

IUPAC2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile
SMILESCC(C)[C@@H](CO)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2O/c1-8(2)12(7-16)15-11-5-3-4-10(13)9(11)6-14/h3-5,8,12,15-16H,7H2,1-2H3/t12-/m1/s1
InChIKeyLZSRWMFMJLNWOY-GFCCVEGCSA-N
MW238.72 g/mol
LogP2.64
Rot. Bonds4

About 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile

2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile (PubChem CID 79249961) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile
PubChem CID79249961
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile
SMILESCC(C)[C@@H](CO)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2O/c1-8(2)12(7-16)15-11-5-3-4-10(13)9(11)6-14/h3-5,8,12,15-16H,7H2,1-2H3/t12-/m1/s1
InChIKeyLZSRWMFMJLNWOY-GFCCVEGCSA-N
XLogP2.64
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(1-ethoxypropan-2-ylamino)benzonitrile
CID 62502456
2-chloro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 55023917
2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
CID 106144665
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
2-chloro-6-(octan-4-ylamino)benzonitrile
CID 114138220
2-(2-fluoroanilino)-3-methylbutan-1-ol
CID 61317704
(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
CID 79248045
2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105509
2-chloro-6-hydrazinylbenzonitrile;hydrochloride
CID 53416800
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
2-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-1-ol
CID 79253658
2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile
CID 105058533

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile (CID 79249961) is 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile is CC(C)[C@@H](CO)Nc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile?
The InChIKey is LZSRWMFMJLNWOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8(2)12(7-16)15-11-5-3-4-10(13)9(11)6-14/h3-5,8,12,15-16H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile?
2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile is sourced from PubChem (CID 79249961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).