4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile

C10H12N2O — CID 60904428

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
SMILESCNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C10H12N2O/c1-12-7-10(13)9-4-2-8(6-11)3-5-9/h2-5,10,12-13H,7H2,1H3
InChIKeyLUTPPDMTYYWSEG-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.81
Rot. Bonds3

About 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile

4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile (PubChem CID 60904428) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
PubChem CID60904428
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
SMILESCNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C10H12N2O/c1-12-7-10(13)9-4-2-8(6-11)3-5-9/h2-5,10,12-13H,7H2,1H3
InChIKeyLUTPPDMTYYWSEG-UHFFFAOYSA-N
XLogP0.81
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
CID 115702324
4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
CID 62516918
4-[1-hydroxy-2-[(1-methylcyclopentyl)amino]ethyl]benzonitrile
CID 61366179
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728
4-[1-hydroxy-2-[(2-methylcyclopropyl)methylamino]ethyl]benzonitrile
CID 113463797
4-[2-(dicyclopropylmethylamino)-1-hydroxyethyl]benzonitrile
CID 61479682
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
CID 106190442
4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
CID 107598960
4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile
CID 115701768
4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
CID 60900218

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile (CID 60904428) is 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile is CNCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile?
The InChIKey is LUTPPDMTYYWSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-7-10(13)9-4-2-8(6-11)3-5-9/h2-5,10,12-13H,7H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile?
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile is sourced from PubChem (CID 60904428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).