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

C12H16ClN3O — CID 6460247

IUPACN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
SMILESCCNCc1nc(-c2ccc(C)cc2)no1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-3-13-8-11-14-12(15-16-11)10-6-4-9(2)5-7-10;/h4-7,13H,3,8H2,1-2H3;1H
InChIKeyPXLXQZCSLQXUCB-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.58
Rot. Bonds4

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

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride (PubChem CID 6460247) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
PubChem CID6460247
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
SMILESCCNCc1nc(-c2ccc(C)cc2)no1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-3-13-8-11-14-12(15-16-11)10-6-4-9(2)5-7-10;/h4-7,13H,3,8H2,1-2H3;1H
InChIKeyPXLXQZCSLQXUCB-UHFFFAOYSA-N
XLogP2.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 135973748
N-hydroxy-4-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 46190553
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672066
5-[(dimethylsulfamoylamino)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 110322873
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
CID 81155983
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butane-1-sulfonamide
CID 110322872
N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]ethanesulfonamide
CID 110323882
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-methylacetamide
CID 8772536
diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
CID 55436879
phenyl N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322864

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride (CID 6460247) is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride is CCNCc1nc(-c2ccc(C)cc2)no1.Cl.
What is the InChIKey of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride?
The InChIKey is PXLXQZCSLQXUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-3-13-8-11-14-12(15-16-11)10-6-4-9(2)5-7-10;/h4-7,13H,3,8H2,1-2H3;1H.
What are the key properties of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride?
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 6460247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).