4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile

C13H18N2O — CID 79254098

IUPAC4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
SMILESCC(C)[C@@H](CO)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(2)13(9-16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10,13,15-16H,8-9H2,1-2H3/t13-/m1/s1
InChIKeyAOFUIASUOHBNBN-CYBMUJFWSA-N
MW218.30 g/mol
LogP1.66
Rot. Bonds5

About 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile

4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile (PubChem CID 79254098) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
PubChem CID79254098
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
SMILESCC(C)[C@@H](CO)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(2)13(9-16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10,13,15-16H,8-9H2,1-2H3/t13-/m1/s1
InChIKeyAOFUIASUOHBNBN-CYBMUJFWSA-N
XLogP1.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]benzonitrile
CID 103854827
(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 79253395
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylbutan-1-ol
CID 79254253
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile
CID 115709857
4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
CID 115660257
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 102610093

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile (CID 79254098) is 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile is CC(C)[C@@H](CO)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile?
The InChIKey is AOFUIASUOHBNBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)13(9-16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10,13,15-16H,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile?
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 79254098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).