5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride

C17H27ClN2O — CID 45052865

IUPAC5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCc1ccccc1C(C#N)(CCCNCCO)C(C)C.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-14(2)17(13-18,9-6-10-19-11-12-20)16-8-5-4-7-15(16)3;/h4-5,7-8,14,19-20H,6,9-12H2,1-3H3;1H
InChIKeyZEILGIXOWDJPQG-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.20
Rot. Bonds8

About 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride

5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 45052865) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID45052865
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCc1ccccc1C(C#N)(CCCNCCO)C(C)C.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-14(2)17(13-18,9-6-10-19-11-12-20)16-8-5-4-7-15(16)3;/h4-5,7-8,14,19-20H,6,9-12H2,1-3H3;1H
InChIKeyZEILGIXOWDJPQG-UHFFFAOYSA-N
XLogP3.20
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride (CID 45052865) is 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride is Cc1ccccc1C(C#N)(CCCNCCO)C(C)C.Cl.
What is the InChIKey of 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is ZEILGIXOWDJPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-14(2)17(13-18,9-6-10-19-11-12-20)16-8-5-4-7-15(16)3;/h4-5,7-8,14,19-20H,6,9-12H2,1-3H3;1H.
What are the key properties of 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 45052865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).