1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol

C13H16ClN3O2 — CID 168638572

IUPAC1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol
SMILESCCc1nnc(-c2cccc(NCC(O)CCl)c2)o1
InChIInChI=1S/C13H16ClN3O2/c1-2-12-16-17-13(19-12)9-4-3-5-10(6-9)15-8-11(18)7-14/h3-6,11,15,18H,2,7-8H2,1H3
InChIKeyYVLUMDQBYCQMKS-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.31
Rot. Bonds6

About 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol

1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol (PubChem CID 168638572) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol
PubChem CID168638572
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol
SMILESCCc1nnc(-c2cccc(NCC(O)CCl)c2)o1
InChIInChI=1S/C13H16ClN3O2/c1-2-12-16-17-13(19-12)9-4-3-5-10(6-9)15-8-11(18)7-14/h3-6,11,15,18H,2,7-8H2,1H3
InChIKeyYVLUMDQBYCQMKS-UHFFFAOYSA-N
XLogP2.31
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
CID 168653438
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347
1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol
CID 168639667
1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol
CID 168637573
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
1-chloro-3-(3-ethoxyanilino)propan-2-ol
CID 168636629
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 154872250
3-[(3-chloro-2-hydroxypropyl)amino]-N,N-diethylbenzamide
CID 168637498

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol (CID 168638572) is 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol is CCc1nnc(-c2cccc(NCC(O)CCl)c2)o1.
What is the InChIKey of 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol?
The InChIKey is YVLUMDQBYCQMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-2-12-16-17-13(19-12)9-4-3-5-10(6-9)15-8-11(18)7-14/h3-6,11,15,18H,2,7-8H2,1H3.
What are the key properties of 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol?
1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol has a molecular weight of 281.74 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol is sourced from PubChem (CID 168638572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).