2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile

C17H19N3O — CID 84757637

IUPAC2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
SMILESCc1ccc(O)c(C(C#N)N(C)CCc2ccncc2)c1
InChIInChI=1S/C17H19N3O/c1-13-3-4-17(21)15(11-13)16(12-18)20(2)10-7-14-5-8-19-9-6-14/h3-6,8-9,11,16,21H,7,10H2,1-2H3
InChIKeyLDWYTIYRRXQWIG-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.83
Rot. Bonds5

About 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile

2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile (PubChem CID 84757637) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
PubChem CID84757637
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
SMILESCc1ccc(O)c(C(C#N)N(C)CCc2ccncc2)c1
InChIInChI=1S/C17H19N3O/c1-13-3-4-17(21)15(11-13)16(12-18)20(2)10-7-14-5-8-19-9-6-14/h3-6,8-9,11,16,21H,7,10H2,1-2H3
InChIKeyLDWYTIYRRXQWIG-UHFFFAOYSA-N
XLogP2.83
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile?
The IUPAC name of 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile (CID 84757637) is 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile.
What is the SMILES notation for 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile?
The canonical SMILES for 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile is Cc1ccc(O)c(C(C#N)N(C)CCc2ccncc2)c1.
What is the InChIKey of 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile?
The InChIKey is LDWYTIYRRXQWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-3-4-17(21)15(11-13)16(12-18)20(2)10-7-14-5-8-19-9-6-14/h3-6,8-9,11,16,21H,7,10H2,1-2H3.
What are the key properties of 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile?
2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-methylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile is sourced from PubChem (CID 84757637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).