2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C14H17N3O3 — CID 63744295

IUPAC2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(CC3CCCO3)no2)cc1N
InChIInChI=1S/C14H17N3O3/c1-18-12-5-4-9(7-11(12)15)14-16-13(17-20-14)8-10-3-2-6-19-10/h4-5,7,10H,2-3,6,8,15H2,1H3
InChIKeyMGKQXDRRLBUEQB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.05
Rot. Bonds4

About 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63744295) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63744295
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(CC3CCCO3)no2)cc1N
InChIInChI=1S/C14H17N3O3/c1-18-12-5-4-9(7-11(12)15)14-16-13(17-20-14)8-10-3-2-6-19-10/h4-5,7,10H,2-3,6,8,15H2,1H3
InChIKeyMGKQXDRRLBUEQB-UHFFFAOYSA-N
XLogP2.05
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43103130
5-(2,3-dihydro-1H-isoindol-5-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 103999470
5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43100122
2-methoxy-5-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63743445
2-methoxy-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63744294
4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60861376
5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline
CID 112754175
5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 86786122
N-tert-butyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 166201246
5-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfonylmethyl]-1,2,4-oxadiazole
CID 97063724
[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61326008
tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127586

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63744295) is 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(-c2nc(CC3CCCO3)no2)cc1N.
What is the InChIKey of 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is MGKQXDRRLBUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-18-12-5-4-9(7-11(12)15)14-16-13(17-20-14)8-10-3-2-6-19-10/h4-5,7,10H,2-3,6,8,15H2,1H3.
What are the key properties of 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 275.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63744295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).