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

C13H17N3O3 — CID 51729270

IUPAC2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCOc1ccc(N[C@@H](C)c2nc(C)no2)c(OC)c1
InChIInChI=1S/C13H17N3O3/c1-8(13-15-9(2)16-19-13)14-11-6-5-10(17-3)7-12(11)18-4/h5-8,14H,1-4H3/t8-/m0/s1
InChIKeyBXFLNKKDSBRWLX-QMMMGPOBSA-N
MW263.30 g/mol
LogP2.57
Rot. Bonds5

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

2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 51729270) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID51729270
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCOc1ccc(N[C@@H](C)c2nc(C)no2)c(OC)c1
InChIInChI=1S/C13H17N3O3/c1-8(13-15-9(2)16-19-13)14-11-6-5-10(17-3)7-12(11)18-4/h5-8,14H,1-4H3/t8-/m0/s1
InChIKeyBXFLNKKDSBRWLX-QMMMGPOBSA-N
XLogP2.57
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.57
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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Related Compounds

4-chloro-2-methoxy-5-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 47155540
2,4-dimethoxy-N-(1-phenylethyl)aniline
CID 11586940
N-[1-(2,4-dimethylphenyl)ethyl]-2,4-dimethoxyaniline
CID 43191590
4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 95337872
3,4,5-trimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 94809095
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,4-dimethoxyaniline
CID 65191841
2-[1-(2,4-dimethoxyanilino)ethyl]-4-methylphenol
CID 43504604
1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
CID 95307029
6-N-(2,4-dimethoxyphenyl)-2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112878650
4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
CID 94814051
2-(2,4-dimethoxyanilino)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 42998409
(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
CID 35969817

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 51729270) is 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is COc1ccc(N[C@@H](C)c2nc(C)no2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is BXFLNKKDSBRWLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(13-15-9(2)16-19-13)14-11-6-5-10(17-3)7-12(11)18-4/h5-8,14H,1-4H3/t8-/m0/s1.
What are the key properties of 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 263.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 51729270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).