2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile

C10H12N2O — CID 70614226

IUPAC2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CC(N)O)cc1
InChIInChI=1S/C10H12N2O/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h1-4,10,13H,5,7,12H2
InChIKeyLQFLKINVMDKQJT-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.57
Rot. Bonds3

About 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile

2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile (PubChem CID 70614226) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile
PubChem CID70614226
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CC(N)O)cc1
InChIInChI=1S/C10H12N2O/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h1-4,10,13H,5,7,12H2
InChIKeyLQFLKINVMDKQJT-UHFFFAOYSA-N
XLogP0.57
TPSA70.04 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 ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2-hydroxypropyl)phenyl]phenyl]acetonitrile
CID 69279431
1-amino-2-[4-(2-amino-2-hydroxyethyl)phenyl]ethanol;sulfuric acid
CID 70151097
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[4-(2-hydroxyethyl)phenyl]acetonitrile
CID 22337092
2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile
CID 170836897
2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
CID 103248146
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
(2S)-2-amino-3-(4-hydroxyphenyl)propanenitrile
CID 69314072

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile (CID 70614226) is 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile is N#CCc1ccc(CC(N)O)cc1.
What is the InChIKey of 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile?
The InChIKey is LQFLKINVMDKQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h1-4,10,13H,5,7,12H2.
What are the key properties of 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile?
2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-hydroxyethyl)phenyl]acetonitrile is sourced from PubChem (CID 70614226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).