3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile

C15H21FN4 — CID 63265350

IUPAC3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
SMILESCN(CCN1CCNCC1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H21FN4/c1-19(8-9-20-6-4-18-5-7-20)12-14-3-2-13(11-17)10-15(14)16/h2-3,10,18H,4-9,12H2,1H3
InChIKeyRFZPIKDHUYURHQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.03
Rot. Bonds5

About 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile

3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 63265350) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID63265350
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
SMILESCN(CCN1CCNCC1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H21FN4/c1-19(8-9-20-6-4-18-5-7-20)12-14-3-2-13(11-17)10-15(14)16/h2-3,10,18H,4-9,12H2,1H3
InChIKeyRFZPIKDHUYURHQ-UHFFFAOYSA-N
XLogP1.03
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
4-fluoro-3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzamide
CID 63265639
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 66158239
4-methyl-2-[[methyl(2-piperazin-1-ylethyl)amino]methyl]phenol
CID 63325401
1-[2-fluoro-4-(2-piperazin-1-ylethyl)phenyl]-N,N-dimethylmethanamine
CID 117418093
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 106792764
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile (CID 63265350) is 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile is CN(CCN1CCNCC1)Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is RFZPIKDHUYURHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-19(8-9-20-6-4-18-5-7-20)12-14-3-2-13(11-17)10-15(14)16/h2-3,10,18H,4-9,12H2,1H3.
What are the key properties of 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 63265350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).