4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C13H16ClN3O2 — CID 106814591

IUPAC4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOCCc1noc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN3O2/c1-2-18-8-7-12-16-13(19-17-12)9-15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyHTDKRTSLZMHRGH-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.91
Rot. Bonds7

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

4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 106814591) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID106814591
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOCCc1noc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN3O2/c1-2-18-8-7-12-16-13(19-17-12)9-15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyHTDKRTSLZMHRGH-UHFFFAOYSA-N
XLogP2.91
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103146434
4-chloro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65094649
4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79078244
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 102926821
N-[3-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]aniline
CID 106814680
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106814794
N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 106814599
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796904
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 86919594
3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 154834758

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 106814591) is 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CCOCCc1noc(CNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is HTDKRTSLZMHRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-2-18-8-7-12-16-13(19-17-12)9-15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3.
What are the key properties of 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 281.74 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 106814591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).