3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile

C13H18N2O2 — CID 79603502

IUPAC3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc(C(C)O)c(O)c1
InChIInChI=1S/C13H18N2O2/c1-9(7-14)8-15(3)11-4-5-12(10(2)16)13(17)6-11/h4-6,9-10,16-17H,8H2,1-3H3
InChIKeyURSDRVUATXIJLW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.04
Rot. Bonds4

About 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile

3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile (PubChem CID 79603502) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
PubChem CID79603502
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc(C(C)O)c(O)c1
InChIInChI=1S/C13H18N2O2/c1-9(7-14)8-15(3)11-4-5-12(10(2)16)13(17)6-11/h4-6,9-10,16-17H,8H2,1-3H3
InChIKeyURSDRVUATXIJLW-UHFFFAOYSA-N
XLogP2.04
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile?
The IUPAC name of 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile (CID 79603502) is 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile is CC(C#N)CN(C)c1ccc(C(C)O)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile?
The InChIKey is URSDRVUATXIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(7-14)8-15(3)11-4-5-12(10(2)16)13(17)6-11/h4-6,9-10,16-17H,8H2,1-3H3.
What are the key properties of 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile?
3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile is sourced from PubChem (CID 79603502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).