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

C12H14ClN3O2 — CID 65094898

IUPAC2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCCc1noc(-c2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C12H14ClN3O2/c1-17-6-2-3-11-15-12(18-16-11)8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6,14H2,1H3
InChIKeyBOCGWZOASVYUAJ-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.55
Rot. Bonds5

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

2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65094898) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65094898
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCCc1noc(-c2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C12H14ClN3O2/c1-17-6-2-3-11-15-12(18-16-11)8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6,14H2,1H3
InChIKeyBOCGWZOASVYUAJ-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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Related Compounds

2-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094389
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65095158
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637
5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 65094056
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
2-methoxy-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 79732855
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
2-chloro-5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79614235
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
2-chloro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136780931
2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
2-chloro-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28541006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65094898) is 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline is COCCCc1noc(-c2ccc(Cl)c(N)c2)n1.
What is the InChIKey of 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BOCGWZOASVYUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-17-6-2-3-11-15-12(18-16-11)8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[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 2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65094898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).