[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

C12H16ClFN4O — CID 120750514

IUPAC[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCN(Cc1noc(CN)n1)Cc1ccccc1F.Cl
InChIInChI=1S/C12H15FN4O.ClH/c1-17(7-9-4-2-3-5-10(9)13)8-11-15-12(6-14)18-16-11;/h2-5H,6-8,14H2,1H3;1H
InChIKeyDDZHBOAOZRMPCT-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.72
Rot. Bonds5

About [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (PubChem CID 120750514) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
PubChem CID120750514
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC Name[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCN(Cc1noc(CN)n1)Cc1ccccc1F.Cl
InChIInChI=1S/C12H15FN4O.ClH/c1-17(7-9-4-2-3-5-10(9)13)8-11-15-12(6-14)18-16-11;/h2-5H,6-8,14H2,1H3;1H
InChIKeyDDZHBOAOZRMPCT-UHFFFAOYSA-N
XLogP1.72
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750529
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 120751370
[3-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752565
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716
[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750487
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 120752884
[3-[[methyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751743
[3-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750648
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
CID 120750955
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methoxyphenoxy)-N-methylethanamine;hydrochloride
CID 120751201
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 120751584
5-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2-oxazol-3-amine
CID 117039000

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (CID 120750514) is [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is CN(Cc1noc(CN)n1)Cc1ccccc1F.Cl.
What is the InChIKey of [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The InChIKey is DDZHBOAOZRMPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O.ClH/c1-17(7-9-4-2-3-5-10(9)13)8-11-15-12(6-14)18-16-11;/h2-5H,6-8,14H2,1H3;1H.
What are the key properties of [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride has a molecular weight of 286.74 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 120750514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).