3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile

C14H20N4 — CID 80505133

IUPAC3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCN1CCN(Cc2cccc(C#N)c2)C(CN)C1
InChIInChI=1S/C14H20N4/c1-17-5-6-18(14(9-16)11-17)10-13-4-2-3-12(7-13)8-15/h2-4,7,14H,5-6,9-11,16H2,1H3
InChIKeyUCBCHYSVQCPCIE-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.63
Rot. Bonds3

About 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile

3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 80505133) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID80505133
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCN1CCN(Cc2cccc(C#N)c2)C(CN)C1
InChIInChI=1S/C14H20N4/c1-17-5-6-18(14(9-16)11-17)10-13-4-2-3-12(7-13)8-15/h2-4,7,14H,5-6,9-11,16H2,1H3
InChIKeyUCBCHYSVQCPCIE-UHFFFAOYSA-N
XLogP0.63
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
[1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperazin-2-yl]methanamine
CID 80506903
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 134204297
3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile
CID 64977771
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
CID 63254536
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
[4-methyl-1-[(2-methylquinolin-6-yl)methyl]piperazin-2-yl]methanamine
CID 105379017
[4-methyl-1-(3-phenylpropyl)piperazin-2-yl]methanamine
CID 80504597
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile (CID 80505133) is 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile is CN1CCN(Cc2cccc(C#N)c2)C(CN)C1.
What is the InChIKey of 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is UCBCHYSVQCPCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-17-5-6-18(14(9-16)11-17)10-13-4-2-3-12(7-13)8-15/h2-4,7,14H,5-6,9-11,16H2,1H3.
What are the key properties of 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile?
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 80505133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).