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

C13H14ClN3O2 — CID 60861376

IUPAC4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Cl)c(-c2nc(CC3CCCO3)no2)c1
InChIInChI=1S/C13H14ClN3O2/c14-11-4-3-8(15)6-10(11)13-16-12(17-19-13)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,15H2
InChIKeyVIIANQIRQLPGKY-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.69
Rot. Bonds3

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

4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 60861376) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID60861376
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Cl)c(-c2nc(CC3CCCO3)no2)c1
InChIInChI=1S/C13H14ClN3O2/c14-11-4-3-8(15)6-10(11)13-16-12(17-19-13)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,15H2
InChIKeyVIIANQIRQLPGKY-UHFFFAOYSA-N
XLogP2.69
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.69
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

5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43100122
2-methyl-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43103130
2-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831134
2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63744295
5-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 113391152
3-[(E)-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340155
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560
5-(2,3-dihydro-1H-isoindol-5-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 103999470
4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107925252
4-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4,5-dimethyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 43099726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 60861376) is 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(Cl)c(-c2nc(CC3CCCO3)no2)c1.
What is the InChIKey of 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VIIANQIRQLPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-11-4-3-8(15)6-10(11)13-16-12(17-19-13)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,15H2.
What are the key properties of 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 60861376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).