3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile

C9H10N2O — CID 121233508

IUPAC3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
SMILESC[C@@H](N)c1cc(C#N)ccc1O
InChIInChI=1S/C9H10N2O/c1-6(11)8-4-7(5-10)2-3-9(8)12/h2-4,6,12H,11H2,1H3/t6-/m1/s1
InChIKeyOAIXJBQLRVNANC-ZCFIWIBFSA-N
MW162.19 g/mol
LogP1.28
Rot. Bonds1

About 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile

3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile (PubChem CID 121233508) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
PubChem CID121233508
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
SMILESC[C@@H](N)c1cc(C#N)ccc1O
InChIInChI=1S/C9H10N2O/c1-6(11)8-4-7(5-10)2-3-9(8)12/h2-4,6,12H,11H2,1H3/t6-/m1/s1
InChIKeyOAIXJBQLRVNANC-ZCFIWIBFSA-N
XLogP1.28
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
3-[(R)-amino(cyclopropyl)methyl]-4-hydroxybenzonitrile
CID 55263376
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
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
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
2-[(1S)-1-aminoethyl]-4-sulfanylphenol
CID 130635425
2-[(1S)-1-aminoethyl]-4-tert-butylphenol
CID 95421722
4-hydroxy-3-methylsulfanylbenzonitrile
CID 68725198
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile (CID 121233508) is 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile is C[C@@H](N)c1cc(C#N)ccc1O.
What is the InChIKey of 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile?
The InChIKey is OAIXJBQLRVNANC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10N2O/c1-6(11)8-4-7(5-10)2-3-9(8)12/h2-4,6,12H,11H2,1H3/t6-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile?
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 121233508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).