2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile

C13H18N2O2 — CID 84757445

IUPAC2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile
SMILESCCN(CCO)C(C#N)c1cc(C)ccc1O
InChIInChI=1S/C13H18N2O2/c1-3-15(6-7-16)12(9-14)11-8-10(2)4-5-13(11)17/h4-5,8,12,16-17H,3,6-7H2,1-2H3
InChIKeyRFBKMYPQORTPKE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.58
Rot. Bonds5

About 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile

2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile (PubChem CID 84757445) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile
PubChem CID84757445
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile
SMILESCCN(CCO)C(C#N)c1cc(C)ccc1O
InChIInChI=1S/C13H18N2O2/c1-3-15(6-7-16)12(9-14)11-8-10(2)4-5-13(11)17/h4-5,8,12,16-17H,3,6-7H2,1-2H3
InChIKeyRFBKMYPQORTPKE-UHFFFAOYSA-N
XLogP1.58
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 84757637
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
2-[butyl(ethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetic acid
CID 84748642
4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
(2R)-2-[bis(2-hydroxyethyl)amino]-2-phenylacetonitrile
CID 28764892
2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 84757120
ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate
CID 84757908
2-[2-hydroxyethyl(methyl)amino]-2-(3-hydroxyphenyl)acetonitrile
CID 84757581
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
2-(dipropylamino)-2-(4-methylphenyl)acetonitrile
CID 84756866
2-[1-(N-ethyl-3-methylanilino)ethyl]-4-methylphenol
CID 82982263

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile (CID 84757445) is 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile is CCN(CCO)C(C#N)c1cc(C)ccc1O.
What is the InChIKey of 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The InChIKey is RFBKMYPQORTPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-15(6-7-16)12(9-14)11-8-10(2)4-5-13(11)17/h4-5,8,12,16-17H,3,6-7H2,1-2H3.
What are the key properties of 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxyethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetonitrile is sourced from PubChem (CID 84757445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).