3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile

C15H21FN4 — CID 107114601

IUPAC3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
SMILESCN1CCN(C)C(CNCc2cccc(C#N)c2F)C1
InChIInChI=1S/C15H21FN4/c1-19-6-7-20(2)14(11-19)10-18-9-13-5-3-4-12(8-17)15(13)16/h3-5,14,18H,6-7,9-11H2,1-2H3
InChIKeyLLMGMKGXEPBPHA-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.03
Rot. Bonds4

About 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile

3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile (PubChem CID 107114601) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
PubChem CID107114601
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
SMILESCN1CCN(C)C(CNCc2cccc(C#N)c2F)C1
InChIInChI=1S/C15H21FN4/c1-19-6-7-20(2)14(11-19)10-18-9-13-5-3-4-12(8-17)15(13)16/h3-5,14,18H,6-7,9-11H2,1-2H3
InChIKeyLLMGMKGXEPBPHA-UHFFFAOYSA-N
XLogP1.03
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
N-[(2,6-difluorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897583
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 63898562
2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 104716781
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile
CID 113243162
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-6-ethoxyphenol
CID 63896297
N-[(2,5-dimethylphenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63899121

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile (CID 107114601) is 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile is CN1CCN(C)C(CNCc2cccc(C#N)c2F)C1.
What is the InChIKey of 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is LLMGMKGXEPBPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-19-6-7-20(2)14(11-19)10-18-9-13-5-3-4-12(8-17)15(13)16/h3-5,14,18H,6-7,9-11H2,1-2H3.
What are the key properties of 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).