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

C13H15N3O2 — CID 103985715

IUPAC3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(CC3CCOC3)no2)c1
InChIInChI=1S/C13H15N3O2/c14-11-3-1-2-10(7-11)13-15-12(16-18-13)6-9-4-5-17-8-9/h1-3,7,9H,4-6,8,14H2
InChIKeyPMNUYNMBHVPGKF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds3

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

3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103985715) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103985715
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(CC3CCOC3)no2)c1
InChIInChI=1S/C13H15N3O2/c14-11-3-1-2-10(7-11)13-15-12(16-18-13)6-9-4-5-17-8-9/h1-3,7,9H,4-6,8,14H2
InChIKeyPMNUYNMBHVPGKF-UHFFFAOYSA-N
XLogP1.90
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985869
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 103985746
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline
CID 113448703

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103985715) is 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(CC3CCOC3)no2)c1.
What is the InChIKey of 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PMNUYNMBHVPGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-11-3-1-2-10(7-11)13-15-12(16-18-13)6-9-4-5-17-8-9/h1-3,7,9H,4-6,8,14H2.
What are the key properties of 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 245.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103985715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).