3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine

C12H14ClN3O — CID 115079419

IUPAC3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
SMILESCNCCCc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H14ClN3O/c1-14-8-2-3-11-15-12(17-16-11)9-4-6-10(13)7-5-9/h4-7,14H,2-3,8H2,1H3
InChIKeyMNJSHYPZXPPAHX-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.54
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine

3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine (PubChem CID 115079419) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
PubChem CID115079419
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
SMILESCNCCCc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H14ClN3O/c1-14-8-2-3-11-15-12(17-16-11)9-4-6-10(13)7-5-9/h4-7,14H,2-3,8H2,1H3
InChIKeyMNJSHYPZXPPAHX-UHFFFAOYSA-N
XLogP2.54
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82879699
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62343277
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
2-[3-[3-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenol
CID 137002850
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
4-chloro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91907246
N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079341
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43452580
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62342099
1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine (CID 115079419) is 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine is CNCCCc1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine?
The InChIKey is MNJSHYPZXPPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-14-8-2-3-11-15-12(17-16-11)9-4-6-10(13)7-5-9/h4-7,14H,2-3,8H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine?
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine has a molecular weight of 251.72 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 115079419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).