3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile

C9H10N2O2 — CID 55262887

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c([C@H](N)CO)c1
InChIInChI=1S/C9H10N2O2/c10-4-6-1-2-9(13)7(3-6)8(11)5-12/h1-3,8,12-13H,5,11H2/t8-/m1/s1
InChIKeyHIPDLZXZBIXIQG-MRVPVSSYSA-N
MW178.19 g/mol
LogP0.26
Rot. Bonds2

About 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile

3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile (PubChem CID 55262887) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
PubChem CID55262887
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c([C@H](N)CO)c1
InChIInChI=1S/C9H10N2O2/c10-4-6-1-2-9(13)7(3-6)8(11)5-12/h1-3,8,12-13H,5,11H2/t8-/m1/s1
InChIKeyHIPDLZXZBIXIQG-MRVPVSSYSA-N
XLogP0.26
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 130634446
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
2-[(1S)-1-amino-2-hydroxyethyl]-4-[2-(4-fluorophenyl)ethynyl]phenol
CID 66515962
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254104
3-[(R)-amino(cyclopropyl)methyl]-4-hydroxybenzonitrile
CID 55263376
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
CID 55274535
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile (CID 55262887) is 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile is N#Cc1ccc(O)c([C@H](N)CO)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile?
The InChIKey is HIPDLZXZBIXIQG-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-4-6-1-2-9(13)7(3-6)8(11)5-12/h1-3,8,12-13H,5,11H2/t8-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile?
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 55262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).