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

C19H30N2O2 — CID 141355192

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CCN(C)CCCC(C#N)C(C)C)cc1OC
InChIInChI=1S/C19H30N2O2/c1-15(2)17(14-20)7-6-11-21(3)12-10-16-8-9-18(22-4)19(13-16)23-5/h8-9,13,15,17H,6-7,10-12H2,1-5H3
InChIKeySAQPKFBNUKRIQQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.75
Rot. Bonds10

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

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 141355192) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
PubChem CID141355192
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CCN(C)CCCC(C#N)C(C)C)cc1OC
InChIInChI=1S/C19H30N2O2/c1-15(2)17(14-20)7-6-11-21(3)12-10-16-8-9-18(22-4)19(13-16)23-5/h8-9,13,15,17H,6-7,10-12H2,1-5H3
InChIKeySAQPKFBNUKRIQQ-UHFFFAOYSA-N
XLogP3.75
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methylphenyl)pentanenitrile
CID 4074809
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
1-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]phenyl]propan-1-one
CID 71048275
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (CID 141355192) is 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is COc1ccc(CCN(C)CCCC(C#N)C(C)C)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is SAQPKFBNUKRIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15(2)17(14-20)7-6-11-21(3)12-10-16-8-9-18(22-4)19(13-16)23-5/h8-9,13,15,17H,6-7,10-12H2,1-5H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 318.46 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 141355192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).