1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C13H17ClIN3O — CID 120867055

IUPAC1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(C)ccc2I)n1.Cl
InChIInChI=1S/C13H16IN3O.ClH/c1-8-4-5-11(14)10(6-8)13-16-12(17-18-13)7-9(2)15-3;/h4-6,9,15H,7H2,1-3H3;1H
InChIKeyGECGYVQSKVXJLX-UHFFFAOYSA-N
MW393.66 g/mol
LogP3.22
Rot. Bonds4

About 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867055) has the molecular formula C13H17ClIN3O and a molecular weight of 393.66 g/mol. Its IUPAC name is 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867055
Molecular FormulaC13H17ClIN3O
Molecular Weight393.66 g/mol
Exact Mass393.01
IUPAC Name1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(C)ccc2I)n1.Cl
InChIInChI=1S/C13H16IN3O.ClH/c1-8-4-5-11(14)10(6-8)13-16-12(17-18-13)7-9(2)15-3;/h4-6,9,15H,7H2,1-3H3;1H
InChIKeyGECGYVQSKVXJLX-UHFFFAOYSA-N
XLogP3.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
CID 120865027
N-methyl-1-[5-(2-methyl-6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865067
N-methyl-1-[5-(4-methyl-1H-pyrrol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 137076810
3-methyl-N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]benzamide;hydrochloride
CID 120869013
(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 120865028
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865426
1-[5-(5-fluoro-3-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868947
N-methyl-1-[5-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866929
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866023

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867055) is 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cc(C)ccc2I)n1.Cl.
What is the InChIKey of 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is GECGYVQSKVXJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O.ClH/c1-8-4-5-11(14)10(6-8)13-16-12(17-18-13)7-9(2)15-3;/h4-6,9,15H,7H2,1-3H3;1H.
What are the key properties of 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 393.66 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).