3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile

C10H12N2O2 — CID 130001192

IUPAC3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
SMILESCC(O)C(N)c1cccc(C#N)c1O
InChIInChI=1S/C10H12N2O2/c1-6(13)9(12)8-4-2-3-7(5-11)10(8)14/h2-4,6,9,13-14H,12H2,1H3
InChIKeyTVLMFQLYQARNIJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.64
Rot. Bonds2

About 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile

3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile (PubChem CID 130001192) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
PubChem CID130001192
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
SMILESCC(O)C(N)c1cccc(C#N)c1O
InChIInChI=1S/C10H12N2O2/c1-6(13)9(12)8-4-2-3-7(5-11)10(8)14/h2-4,6,9,13-14H,12H2,1H3
InChIKeyTVLMFQLYQARNIJ-UHFFFAOYSA-N
XLogP0.64
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.64
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

2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
CID 171261358
2-[(1R,2R)-1-amino-2-hydroxypropyl]-6-methylphenol
CID 131181882
3-butan-2-yl-2-hydroxybenzonitrile
CID 67236185
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile?
The IUPAC name of 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile (CID 130001192) is 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile.
What is the SMILES notation for 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile?
The canonical SMILES for 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile is CC(O)C(N)c1cccc(C#N)c1O.
What is the InChIKey of 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile?
The InChIKey is TVLMFQLYQARNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6(13)9(12)8-4-2-3-7(5-11)10(8)14/h2-4,6,9,13-14H,12H2,1H3.
What are the key properties of 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile?
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile has a molecular weight of 192.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile is sourced from PubChem (CID 130001192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).