1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol

C14H16ClN3O2 — CID 24714972

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CNCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H16ClN3O2/c1-3-14(2,19)9-16-8-12-17-13(18-20-12)10-4-6-11(15)7-5-10/h3-7,16,19H,1,8-9H2,2H3
InChIKeyOROSNGQQENYDAT-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.42
Rot. Bonds6

About 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol (PubChem CID 24714972) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol
PubChem CID24714972
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CNCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H16ClN3O2/c1-3-14(2,19)9-16-8-12-17-13(18-20-12)10-4-6-11(15)7-5-10/h3-7,16,19H,1,8-9H2,2H3
InChIKeyOROSNGQQENYDAT-UHFFFAOYSA-N
XLogP2.42
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813
2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
CID 154766177
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
CID 24714583
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
2-(4-chlorophenyl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 86958001
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258933
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 81492751

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol (CID 24714972) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CNCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol?
The InChIKey is OROSNGQQENYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-14(2,19)9-16-8-12-17-13(18-20-12)10-4-6-11(15)7-5-10/h3-7,16,19H,1,8-9H2,2H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol has a molecular weight of 293.75 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 24714972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).