2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride

C20H24Cl2N2 — CID 70474572

IUPAC2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride
SMILESCCc1ccccc1C(C#N)(CCN(C)C)c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H23ClN2.ClH/c1-4-16-8-5-6-11-19(16)20(15-22,12-13-23(2)3)17-9-7-10-18(21)14-17;/h5-11,14H,4,12-13H2,1-3H3;1H
InChIKeyAALCWZSYLXPUGN-UHFFFAOYSA-N
MW363.33 g/mol
LogP5.09
Rot. Bonds6

About 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride

2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride (PubChem CID 70474572) has the molecular formula C20H24Cl2N2 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride
PubChem CID70474572
Molecular FormulaC20H24Cl2N2
Molecular Weight363.33 g/mol
Exact Mass362.13
IUPAC Name2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride
SMILESCCc1ccccc1C(C#N)(CCN(C)C)c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H23ClN2.ClH/c1-4-16-8-5-6-11-19(16)20(15-22,12-13-23(2)3)17-9-7-10-18(21)14-17;/h5-11,14H,4,12-13H2,1-3H3;1H
InChIKeyAALCWZSYLXPUGN-UHFFFAOYSA-N
XLogP5.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride?
The IUPAC name of 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride (CID 70474572) is 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride?
The canonical SMILES for 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride is CCc1ccccc1C(C#N)(CCN(C)C)c1cccc(Cl)c1.Cl.
What is the InChIKey of 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride?
The InChIKey is AALCWZSYLXPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2.ClH/c1-4-16-8-5-6-11-19(16)20(15-22,12-13-23(2)3)17-9-7-10-18(21)14-17;/h5-11,14H,4,12-13H2,1-3H3;1H.
What are the key properties of 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride?
2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride has a molecular weight of 363.33 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride is sourced from PubChem (CID 70474572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).