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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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).