2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine

C29H44N2O4 — CID 170701382

IUPAC2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine
SMILESCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.CCOc1ccc(CCN(C)C)cc1OC
InChIInChI=1S/C16H23NO2.C13H21NO2/c1-6-9-16(11-17,12(2)3)13-7-8-14(18-4)15(10-13)19-5;1-5-16-12-7-6-11(8-9-14(2)3)10-13(12)15-4/h7-8,10,12H,6,9H2,1-5H3;6-7,10H,5,8-9H2,1-4H3
InChIKeyMXTOINJIGZAXEX-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.12
Rot. Bonds12

About 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine

2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine (PubChem CID 170701382) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine
PubChem CID170701382
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine
SMILESCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.CCOc1ccc(CCN(C)C)cc1OC
InChIInChI=1S/C16H23NO2.C13H21NO2/c1-6-9-16(11-17,12(2)3)13-7-8-14(18-4)15(10-13)19-5;1-5-16-12-7-6-11(8-9-14(2)3)10-13(12)15-4/h7-8,10,12H,6,9H2,1-5H3;6-7,10H,5,8-9H2,1-4H3
InChIKeyMXTOINJIGZAXEX-UHFFFAOYSA-N
XLogP6.12
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
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
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine (CID 170701382) is 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine is CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.CCOc1ccc(CCN(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine?
The InChIKey is MXTOINJIGZAXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C13H21NO2/c1-6-9-16(11-17,12(2)3)13-7-8-14(18-4)15(10-13)19-5;1-5-16-12-7-6-11(8-9-14(2)3)10-13(12)15-4/h7-8,10,12H,6,9H2,1-5H3;6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine?
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine has a molecular weight of 484.68 g/mol, XLogP of 6.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 170701382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).