2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile

C16H22FN3 — CID 103758489

IUPAC2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
SMILESCN1CCC(CN(C)Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H22FN3/c1-19-7-5-13(6-8-19)11-20(2)12-14-3-4-16(17)15(9-14)10-18/h3-4,9,13H,5-8,11-12H2,1-2H3
InChIKeyMEYJEWXBIVSCDS-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.47
Rot. Bonds4

About 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile

2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile (PubChem CID 103758489) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
PubChem CID103758489
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
SMILESCN1CCC(CN(C)Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H22FN3/c1-19-7-5-13(6-8-19)11-20(2)12-14-3-4-16(17)15(9-14)10-18/h3-4,9,13H,5-8,11-12H2,1-2H3
InChIKeyMEYJEWXBIVSCDS-UHFFFAOYSA-N
XLogP2.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 104982822
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile
CID 114012369
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 63234508
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55174994
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 63275779
2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile
CID 97093601

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile (CID 103758489) is 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile is CN1CCC(CN(C)Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is MEYJEWXBIVSCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-19-7-5-13(6-8-19)11-20(2)12-14-3-4-16(17)15(9-14)10-18/h3-4,9,13H,5-8,11-12H2,1-2H3.
What are the key properties of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile?
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 103758489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).