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

C12H14ClN3O2 — CID 65094637

IUPAC3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCCc1noc(-c2ccc(N)cc2Cl)n1
InChIInChI=1S/C12H14ClN3O2/c1-17-6-2-3-11-15-12(18-16-11)9-5-4-8(14)7-10(9)13/h4-5,7H,2-3,6,14H2,1H3
InChIKeyPUPAGPXODKMIDK-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.55
Rot. Bonds5

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

3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65094637) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65094637
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCCc1noc(-c2ccc(N)cc2Cl)n1
InChIInChI=1S/C12H14ClN3O2/c1-17-6-2-3-11-15-12(18-16-11)9-5-4-8(14)7-10(9)13/h4-5,7H,2-3,6,14H2,1H3
InChIKeyPUPAGPXODKMIDK-UHFFFAOYSA-N
XLogP2.55
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65094637) is 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline is COCCCc1noc(-c2ccc(N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PUPAGPXODKMIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-17-6-2-3-11-15-12(18-16-11)9-5-4-8(14)7-10(9)13/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 267.72 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65094637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).