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

C15H20FN3 — CID 104982822

IUPAC4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
SMILESCN1CCC(CN(C)Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C15H20FN3/c1-18-6-5-12(9-18)10-19(2)11-14-7-15(16)4-3-13(14)8-17/h3-4,7,12H,5-6,9-11H2,1-2H3
InChIKeyUQEYLKGLQLFGCS-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.08
Rot. Bonds4

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

4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile (PubChem CID 104982822) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
PubChem CID104982822
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
SMILESCN1CCC(CN(C)Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C15H20FN3/c1-18-6-5-12(9-18)10-19(2)11-14-7-15(16)4-3-13(14)8-17/h3-4,7,12H,5-6,9-11H2,1-2H3
InChIKeyUQEYLKGLQLFGCS-UHFFFAOYSA-N
XLogP2.08
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 63275779
4-fluoro-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 107902822
4-fluoro-2-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 107903932
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
5-fluoro-2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716523
2-(2-aminoethyl)-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63783264
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533
2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538
N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 63274761

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile (CID 104982822) is 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile is CN1CCC(CN(C)Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is UQEYLKGLQLFGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-18-6-5-12(9-18)10-19(2)11-14-7-15(16)4-3-13(14)8-17/h3-4,7,12H,5-6,9-11H2,1-2H3.
What are the key properties of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile?
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 104982822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).