[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone

C14H20FN3O — CID 80504889

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCN(C)CC2CN)c1
InChIInChI=1S/C14H20FN3O/c1-10-3-4-13(15)12(7-10)14(19)18-6-5-17(2)9-11(18)8-16/h3-4,7,11H,5-6,8-9,16H2,1-2H3
InChIKeyZZNLEWPGCSJPDR-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.85
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone (PubChem CID 80504889) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
PubChem CID80504889
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCN(C)CC2CN)c1
InChIInChI=1S/C14H20FN3O/c1-10-3-4-13(15)12(7-10)14(19)18-6-5-17(2)9-11(18)8-16/h3-4,7,11H,5-6,8-9,16H2,1-2H3
InChIKeyZZNLEWPGCSJPDR-UHFFFAOYSA-N
XLogP0.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80504988
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 80504806

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone (CID 80504889) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCN(C)CC2CN)c1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The InChIKey is ZZNLEWPGCSJPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-10-3-4-13(15)12(7-10)14(19)18-6-5-17(2)9-11(18)8-16/h3-4,7,11H,5-6,8-9,16H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone has a molecular weight of 265.33 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 80504889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).