2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride

C25H33Cl3N2O2 — CID 24834485

IUPAC2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCOc1ccc(CCN(C)CCCC(C#N)(c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC.Cl
InChIInChI=1S/C25H32Cl2N2O2.ClH/c1-18(2)25(17-28,20-8-9-21(26)22(27)16-20)12-6-13-29(3)14-11-19-7-10-23(30-4)24(15-19)31-5;/h7-10,15-16,18H,6,11-14H2,1-5H3;1H
InChIKeyXTXJJSHDGFULEX-UHFFFAOYSA-N
MW499.91 g/mol
LogP6.80
Rot. Bonds11

About 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride

2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 24834485) has the molecular formula C25H33Cl3N2O2 and a molecular weight of 499.91 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID24834485
Molecular FormulaC25H33Cl3N2O2
Molecular Weight499.91 g/mol
Exact Mass498.16
IUPAC Name2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCOc1ccc(CCN(C)CCCC(C#N)(c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC.Cl
InChIInChI=1S/C25H32Cl2N2O2.ClH/c1-18(2)25(17-28,20-8-9-21(26)22(27)16-20)12-6-13-29(3)14-11-19-7-10-23(30-4)24(15-19)31-5;/h7-10,15-16,18H,6,11-14H2,1-5H3;1H
InChIKeyXTXJJSHDGFULEX-UHFFFAOYSA-N
XLogP6.80
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.91
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87756009

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride (CID 24834485) is 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride is COc1ccc(CCN(C)CCCC(C#N)(c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is XTXJJSHDGFULEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2.ClH/c1-18(2)25(17-28,20-8-9-21(26)22(27)16-20)12-6-13-29(3)14-11-19-7-10-23(30-4)24(15-19)31-5;/h7-10,15-16,18H,6,11-14H2,1-5H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride?
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 499.91 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 24834485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).