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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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride
CID 120750858
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3-fluorophenyl)methyl]cyclopropanamine
CID 120750917
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride
CID 120751580
2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol
CID 120750422
2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 120750559
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(cyclopropylmethyl)aniline;hydrochloride
CID 120752301
[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750487
N-[[2-(2-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-ethyl-3-fluoroaniline
CID 66390575
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 120751584
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-3-fluoroaniline
CID 78902293
2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine
CID 79999675

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).