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

C13H18Cl2N4O — CID 120750945

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
SMILESCC(c1ccc(Cl)cc1)N(C)Cc1noc(CN)n1.Cl
InChIInChI=1S/C13H17ClN4O.ClH/c1-9(10-3-5-11(14)6-4-10)18(2)8-12-16-13(7-15)19-17-12;/h3-6,9H,7-8,15H2,1-2H3;1H
InChIKeyQRNOIXAYADCJQP-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.80
Rot. Bonds5

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

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride (PubChem CID 120750945) has the molecular formula C13H18Cl2N4O and a molecular weight of 317.22 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
PubChem CID120750945
Molecular FormulaC13H18Cl2N4O
Molecular Weight317.22 g/mol
Exact Mass316.09
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
SMILESCC(c1ccc(Cl)cc1)N(C)Cc1noc(CN)n1.Cl
InChIInChI=1S/C13H17ClN4O.ClH/c1-9(10-3-5-11(14)6-4-10)18(2)8-12-16-13(7-15)19-17-12;/h3-6,9H,7-8,15H2,1-2H3;1H
InChIKeyQRNOIXAYADCJQP-UHFFFAOYSA-N
XLogP2.80
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 120750954
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 120753056
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]-1-(2-chlorophenyl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 120751954
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
CID 120752558
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179
(1R)-1-(4-chlorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 95351075
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 71908460
[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]-4-fluoro-N-propan-2-ylaniline;hydrochloride
CID 120751580
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride (CID 120750945) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride is CC(c1ccc(Cl)cc1)N(C)Cc1noc(CN)n1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride?
The InChIKey is QRNOIXAYADCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O.ClH/c1-9(10-3-5-11(14)6-4-10)18(2)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]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride has a molecular weight of 317.22 g/mol, XLogP of 2.80, 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]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride is sourced from PubChem (CID 120750945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).