4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile

C16H21N3O — CID 63274146

IUPAC4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
SMILESCN1CCC(CN(C)CC(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H21N3O/c1-18-8-7-14(10-18)11-19(2)12-16(20)15-5-3-13(9-17)4-6-15/h3-6,14H,7-8,10-12H2,1-2H3
InChIKeyMUCGWRWVXPOHPH-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.62
Rot. Bonds5

About 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile

4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile (PubChem CID 63274146) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
PubChem CID63274146
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
SMILESCN1CCC(CN(C)CC(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H21N3O/c1-18-8-7-14(10-18)11-19(2)12-16(20)15-5-3-13(9-17)4-6-15/h3-6,14H,7-8,10-12H2,1-2H3
InChIKeyMUCGWRWVXPOHPH-UHFFFAOYSA-N
XLogP1.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170472
1-(4-fluorophenyl)-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butan-1-one
CID 63273502
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1-(1-methylpyrrol-2-yl)ethanone
CID 63273927
1-(2-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170858
2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]acetic acid
CID 96639224
1-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-2-one
CID 63273547
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
CID 141379176
4-[methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 146510734
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 63275779
4-[2-[butyl(methyl)amino]acetyl]benzonitrile
CID 43227818
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile (CID 63274146) is 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile is CN1CCC(CN(C)CC(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile?
The InChIKey is MUCGWRWVXPOHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18-8-7-14(10-18)11-19(2)12-16(20)15-5-3-13(9-17)4-6-15/h3-6,14H,7-8,10-12H2,1-2H3.
What are the key properties of 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile?
4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile is sourced from PubChem (CID 63274146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).