3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile

C13H17ClN2OS — CID 106160792

IUPAC3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
SMILESCSC(CO)C(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-9(13(8-17)18-2)16-7-11-4-3-10(6-15)5-12(11)14/h3-5,9,13,16-17H,7-8H2,1-2H3
InChIKeyQMZGZPWINPZNRH-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.41
Rot. Bonds6

About 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile

3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile (PubChem CID 106160792) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
PubChem CID106160792
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
SMILESCSC(CO)C(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-9(13(8-17)18-2)16-7-11-4-3-10(6-15)5-12(11)14/h3-5,9,13,16-17H,7-8H2,1-2H3
InChIKeyQMZGZPWINPZNRH-UHFFFAOYSA-N
XLogP2.41
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile (CID 106160792) is 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile is CSC(CO)C(C)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile?
The InChIKey is QMZGZPWINPZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9(13(8-17)18-2)16-7-11-4-3-10(6-15)5-12(11)14/h3-5,9,13,16-17H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile?
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile has a molecular weight of 284.81 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 106160792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).