5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile

C16H23N3O — CID 65336214

IUPAC5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile
SMILESCCNCC1CCN(C)C1c1ccc(OC)c(C#N)c1
InChIInChI=1S/C16H23N3O/c1-4-18-11-13-7-8-19(2)16(13)12-5-6-15(20-3)14(9-12)10-17/h5-6,9,13,16,18H,4,7-8,11H2,1-3H3
InChIKeyWPRKNZLKVHVDPJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.17
Rot. Bonds5

About 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile

5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile (PubChem CID 65336214) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile
PubChem CID65336214
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile
SMILESCCNCC1CCN(C)C1c1ccc(OC)c(C#N)c1
InChIInChI=1S/C16H23N3O/c1-4-18-11-13-7-8-19(2)16(13)12-5-6-15(20-3)14(9-12)10-17/h5-6,9,13,16,18H,4,7-8,11H2,1-3H3
InChIKeyWPRKNZLKVHVDPJ-UHFFFAOYSA-N
XLogP2.17
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
CID 65336216
2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
CID 65336556
2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile
CID 65336360
N-[[2-(3-chloro-4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 65021457
N-[[2-[3-(difluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methyl]ethanamine
CID 115528974
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
CID 65341186
N-[[3-(3-chloro-4-methoxyphenyl)-4-methylmorpholin-2-yl]methyl]ethanamine
CID 65021885
5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
CID 81358653
N-[[2-(3,4-dimethoxyphenyl)cyclohexyl]methyl]ethanamine
CID 81026742
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
CID 128968849
N-[[2-(4-chloro-3-methoxyphenyl)cyclobutyl]methyl]ethanamine
CID 81017506

Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile (CID 65336214) is 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile is CCNCC1CCN(C)C1c1ccc(OC)c(C#N)c1.
What is the InChIKey of 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile?
The InChIKey is WPRKNZLKVHVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-18-11-13-7-8-19(2)16(13)12-5-6-15(20-3)14(9-12)10-17/h5-6,9,13,16,18H,4,7-8,11H2,1-3H3.
What are the key properties of 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile?
5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 65336214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).