2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride

C11H15ClN2O — CID 171261638

IUPAC2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C11H14N2O.ClH/c1-2-10(14)11(13)9-6-4-3-5-8(9)7-12;/h3-6,10-11,14H,2,13H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyWKNNKNCSEULXQO-VZXYPILPSA-N
MW226.71 g/mol
LogP1.75
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride (PubChem CID 171261638) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
PubChem CID171261638
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C11H14N2O.ClH/c1-2-10(14)11(13)9-6-4-3-5-8(9)7-12;/h3-6,10-11,14H,2,13H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyWKNNKNCSEULXQO-VZXYPILPSA-N
XLogP1.75
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
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CID 171261657
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706
(1S,2R)-1-amino-1-(2-iodophenyl)butan-2-ol;hydrochloride
CID 171269904
(1R,2S)-1-amino-1-naphthalen-1-ylbutan-2-ol
CID 171161126
(1R,2S)-1-amino-1-(2-methoxyphenyl)butan-2-ol
CID 96622527
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride (CID 171261638) is 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride is CC[C@H](O)[C@H](N)c1ccccc1C#N.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride?
The InChIKey is WKNNKNCSEULXQO-VZXYPILPSA-N. The full InChI is InChI=1S/C11H14N2O.ClH/c1-2-10(14)11(13)9-6-4-3-5-8(9)7-12;/h3-6,10-11,14H,2,13H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride has a molecular weight of 226.71 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171261638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).