[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone

C13H18FN3O — CID 80504536

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1CCN(C(=O)c2cccc(F)c2)C(CN)C1
InChIInChI=1S/C13H18FN3O/c1-16-5-6-17(12(8-15)9-16)13(18)10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9,15H2,1H3
InChIKeyLOQDALCZDQQFOP-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.54
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 80504536) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID80504536
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1CCN(C(=O)c2cccc(F)c2)C(CN)C1
InChIInChI=1S/C13H18FN3O/c1-16-5-6-17(12(8-15)9-16)13(18)10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9,15H2,1H3
InChIKeyLOQDALCZDQQFOP-UHFFFAOYSA-N
XLogP0.54
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80504899
[2-(aminomethyl)-4-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 80503980
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 75495914
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80504994
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 99716127
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 80504960
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80504967
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940117

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone (CID 80504536) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone is CN1CCN(C(=O)c2cccc(F)c2)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is LOQDALCZDQQFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-16-5-6-17(12(8-15)9-16)13(18)10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9,15H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 251.30 g/mol, XLogP of 0.54, 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]-(3-fluorophenyl)methanone is sourced from PubChem (CID 80504536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).