N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride

C13H17BrClFN4O — CID 120751584

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
SMILESCCN(Cc1noc(CN)n1)Cc1cc(Br)ccc1F.Cl
InChIInChI=1S/C13H16BrFN4O.ClH/c1-2-19(8-12-17-13(6-16)20-18-12)7-9-5-10(14)3-4-11(9)15;/h3-5H,2,6-8,16H2,1H3;1H
InChIKeyGKAOCPDSGYSBET-UHFFFAOYSA-N
MW379.66 g/mol
LogP2.87
Rot. Bonds6

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride (PubChem CID 120751584) has the molecular formula C13H17BrClFN4O and a molecular weight of 379.66 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
PubChem CID120751584
Molecular FormulaC13H17BrClFN4O
Molecular Weight379.66 g/mol
Exact Mass378.03
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
SMILESCCN(Cc1noc(CN)n1)Cc1cc(Br)ccc1F.Cl
InChIInChI=1S/C13H16BrFN4O.ClH/c1-2-19(8-12-17-13(6-16)20-18-12)7-9-5-10(14)3-4-11(9)15;/h3-5H,2,6-8,16H2,1H3;1H
InChIKeyGKAOCPDSGYSBET-UHFFFAOYSA-N
XLogP2.87
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.66
LogP ≤ 52.87
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-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine
CID 120750907
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 120751370
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903083
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
CID 120751290
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride
CID 120752745
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-2-phenylethanamine
CID 120751247
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N-diethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 120752683
N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 50962079
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 120752346
N-ethyl-N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 42509166
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride (CID 120751584) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride is CCN(Cc1noc(CN)n1)Cc1cc(Br)ccc1F.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is GKAOCPDSGYSBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4O.ClH/c1-2-19(8-12-17-13(6-16)20-18-12)7-9-5-10(14)3-4-11(9)15;/h3-5H,2,6-8,16H2,1H3;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 379.66 g/mol, XLogP of 2.87, 6 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-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 120751584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).