2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile

C15H21N3 — CID 79314436

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
SMILESCCN1CCCC1CN(C)c1ccccc1C#N
InChIInChI=1S/C15H21N3/c1-3-18-10-6-8-14(18)12-17(2)15-9-5-4-7-13(15)11-16/h4-5,7,9,14H,3,6,8,10,12H2,1-2H3
InChIKeyQBLNWVPHLNUCTK-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.48
Rot. Bonds4

About 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile (PubChem CID 79314436) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
PubChem CID79314436
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
SMILESCCN1CCCC1CN(C)c1ccccc1C#N
InChIInChI=1S/C15H21N3/c1-3-18-10-6-8-14(18)12-17(2)15-9-5-4-7-13(15)11-16/h4-5,7,9,14H,3,6,8,10,12H2,1-2H3
InChIKeyQBLNWVPHLNUCTK-UHFFFAOYSA-N
XLogP2.48
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 79478979
1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 115994648
(1S)-1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanol
CID 79319401
2-[(1R)-1-aminopropyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 103959014
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
2-(aminomethyl)-3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79303489
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 63234456
2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 124758817
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63274069
3-chloro-2-(ethylaminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79310972
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridin-4-amine
CID 104778534

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile (CID 79314436) is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile is CCN1CCCC1CN(C)c1ccccc1C#N.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile?
The InChIKey is QBLNWVPHLNUCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-18-10-6-8-14(18)12-17(2)15-9-5-4-7-13(15)11-16/h4-5,7,9,14H,3,6,8,10,12H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile?
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 79314436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).