2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride

C17H27ClN2O2 — CID 19382807

IUPAC2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5;/h7-8,11,13,19H,6,9-10H2,1-5H3;1H
InChIKeyARLOHZJIIHSRFE-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.54
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride

2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 19382807) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID19382807
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5;/h7-8,11,13,19H,6,9-10H2,1-5H3;1H
InChIKeyARLOHZJIIHSRFE-UHFFFAOYSA-N
XLogP3.54
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride (CID 19382807) is 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride is CNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is ARLOHZJIIHSRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5;/h7-8,11,13,19H,6,9-10H2,1-5H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride?
2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 19382807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).