N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride

C12H16ClFN4O — CID 120751290

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
SMILESCCN(Cc1noc(CN)n1)c1cccc(F)c1.Cl
InChIInChI=1S/C12H15FN4O.ClH/c1-2-17(10-5-3-4-9(13)6-10)8-11-15-12(7-14)18-16-11;/h3-6H,2,7-8,14H2,1H3;1H
InChIKeyDXZVCUBZQOCJGI-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.12
Rot. Bonds5

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride (PubChem CID 120751290) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
PubChem CID120751290
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
SMILESCCN(Cc1noc(CN)n1)c1cccc(F)c1.Cl
InChIInChI=1S/C12H15FN4O.ClH/c1-2-17(10-5-3-4-9(13)6-10)8-11-15-12(7-14)18-16-11;/h3-6H,2,7-8,14H2,1H3;1H
InChIKeyDXZVCUBZQOCJGI-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride (CID 120751290) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride is CCN(Cc1noc(CN)n1)c1cccc(F)c1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride?
The InChIKey is DXZVCUBZQOCJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O.ClH/c1-2-17(10-5-3-4-9(13)6-10)8-11-15-12(7-14)18-16-11;/h3-6H,2,7-8,14H2,1H3;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride has a molecular weight of 286.74 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride is sourced from PubChem (CID 120751290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).