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

C14H21ClN4O — CID 120750955

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
SMILESCc1ccccc1C(C)N(C)Cc1noc(CN)n1.Cl
InChIInChI=1S/C14H20N4O.ClH/c1-10-6-4-5-7-12(10)11(2)18(3)9-13-16-14(8-15)19-17-13;/h4-7,11H,8-9,15H2,1-3H3;1H
InChIKeyBJYTXRFSNNETHY-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.45
Rot. Bonds5

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

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride (PubChem CID 120750955) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
PubChem CID120750955
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
SMILESCc1ccccc1C(C)N(C)Cc1noc(CN)n1.Cl
InChIInChI=1S/C14H20N4O.ClH/c1-10-6-4-5-7-12(10)11(2)18(3)9-13-16-14(8-15)19-17-13;/h4-7,11H,8-9,15H2,1-3H3;1H
InChIKeyBJYTXRFSNNETHY-UHFFFAOYSA-N
XLogP2.45
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.45
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-chlorophenyl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 120751954
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-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
CID 120752558
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
CID 120750945
[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]-N,3-dimethylaniline;hydrochloride
CID 120750858
[3-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750648
[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]-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 120752884
N'-methyl-N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 115318732
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-N-(2-phenylethyl)propan-1-amine
CID 120751143
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoro-N-propan-2-ylaniline;hydrochloride
CID 120751580

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride (CID 120750955) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride is Cc1ccccc1C(C)N(C)Cc1noc(CN)n1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride?
The InChIKey is BJYTXRFSNNETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.ClH/c1-10-6-4-5-7-12(10)11(2)18(3)9-13-16-14(8-15)19-17-13;/h4-7,11H,8-9,15H2,1-3H3;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 2.45, 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-methyl-1-(2-methylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 120750955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).