N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride

C13H18ClFN4O — CID 120751580

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride
SMILESCC(C)N(Cc1noc(CN)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C13H17FN4O.ClH/c1-9(2)18(11-5-3-10(14)4-6-11)8-12-16-13(7-15)19-17-12;/h3-6,9H,7-8,15H2,1-2H3;1H
InChIKeyREOHLUDGNDHKDO-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.50
Rot. Bonds5

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride (PubChem CID 120751580) has the molecular formula C13H18ClFN4O and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride
PubChem CID120751580
Molecular FormulaC13H18ClFN4O
Molecular Weight300.77 g/mol
Exact Mass300.12
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride
SMILESCC(C)N(Cc1noc(CN)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C13H17FN4O.ClH/c1-9(2)18(11-5-3-10(14)4-6-11)8-12-16-13(7-15)19-17-12;/h3-6,9H,7-8,15H2,1-2H3;1H
InChIKeyREOHLUDGNDHKDO-UHFFFAOYSA-N
XLogP2.50
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.50
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-ethyl-3-fluoroaniline;hydrochloride
CID 120751290
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
CID 120750945
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
CID 120750955
[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-(1-cyclopropylethyl)cyclopropanamine;hydrochloride
CID 120751117
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,N'-dibenzyl-N-methylethane-1,2-diamine
CID 120753052
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-chlorophenyl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 120751954
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 120751584
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 120752884
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 120752346

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride (CID 120751580) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride is CC(C)N(Cc1noc(CN)n1)c1ccc(F)cc1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride?
The InChIKey is REOHLUDGNDHKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O.ClH/c1-9(2)18(11-5-3-10(14)4-6-11)8-12-16-13(7-15)19-17-12;/h3-6,9H,7-8,15H2,1-2H3;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride has a molecular weight of 300.77 g/mol, XLogP of 2.50, 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]-4-fluoro-N-propan-2-ylaniline;hydrochloride is sourced from PubChem (CID 120751580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).