3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile

C9H10N2O — CID 66513688

IUPAC3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc([C@@H](N)CO)c1
InChIInChI=1S/C9H10N2O/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,9,12H,6,11H2/t9-/m0/s1
InChIKeyADGAUJQHSWIQIF-VIFPVBQESA-N
MW162.19 g/mol
LogP0.55
Rot. Bonds2

About 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile

3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile (PubChem CID 66513688) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
PubChem CID66513688
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc([C@@H](N)CO)c1
InChIInChI=1S/C9H10N2O/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,9,12H,6,11H2/t9-/m0/s1
InChIKeyADGAUJQHSWIQIF-VIFPVBQESA-N
XLogP0.55
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039
3-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325885
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
CID 171246820
3-[(1R)-1-amino-2-cyclopropylethyl]benzonitrile;hydrochloride
CID 171201432
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
(2S)-2-amino-2-(3-aminophenyl)ethanol
CID 66513825

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile (CID 66513688) is 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile is N#Cc1cccc([C@@H](N)CO)c1.
What is the InChIKey of 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
The InChIKey is ADGAUJQHSWIQIF-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10N2O/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,9,12H,6,11H2/t9-/m0/s1.
What are the key properties of 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile?
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile has a molecular weight of 162.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 66513688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).