5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C13H16ClN3O3 — CID 34359475

IUPAC5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCOc1cc(OC)c(N[C@H](C)c2nc(C)no2)cc1Cl
InChIInChI=1S/C13H16ClN3O3/c1-7(13-16-8(2)17-20-13)15-10-5-9(14)11(18-3)6-12(10)19-4/h5-7,15H,1-4H3/t7-/m1/s1
InChIKeyLONYCBRFVDVGBD-SSDOTTSWSA-N
MW297.74 g/mol
LogP3.22
Rot. Bonds5

About 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 34359475) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID34359475
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCOc1cc(OC)c(N[C@H](C)c2nc(C)no2)cc1Cl
InChIInChI=1S/C13H16ClN3O3/c1-7(13-16-8(2)17-20-13)15-10-5-9(14)11(18-3)6-12(10)19-4/h5-7,15H,1-4H3/t7-/m1/s1
InChIKeyLONYCBRFVDVGBD-SSDOTTSWSA-N
XLogP3.22
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 34359475) is 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is COc1cc(OC)c(N[C@H](C)c2nc(C)no2)cc1Cl.
What is the InChIKey of 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is LONYCBRFVDVGBD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-7(13-16-8(2)17-20-13)15-10-5-9(14)11(18-3)6-12(10)19-4/h5-7,15H,1-4H3/t7-/m1/s1.
What are the key properties of 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 297.74 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxy-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 34359475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).