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

C14H18ClN3O2 — CID 87029729

IUPAC5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline
SMILESCCCOc1ccc(Cl)cc1NCc1nc(CC)no1
InChIInChI=1S/C14H18ClN3O2/c1-3-7-19-12-6-5-10(15)8-11(12)16-9-14-17-13(4-2)18-20-14/h5-6,8,16H,3-4,7,9H2,1-2H3
InChIKeyYXBXLSJAMNODOK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds7

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

5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline (PubChem CID 87029729) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline.

Molecular Properties

Compound Name5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline
PubChem CID87029729
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline
SMILESCCCOc1ccc(Cl)cc1NCc1nc(CC)no1
InChIInChI=1S/C14H18ClN3O2/c1-3-7-19-12-6-5-10(15)8-11(12)16-9-14-17-13(4-2)18-20-14/h5-6,8,16H,3-4,7,9H2,1-2H3
InChIKeyYXBXLSJAMNODOK-UHFFFAOYSA-N
XLogP3.69
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline
CID 87028816
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-propoxyaniline
CID 63453538
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950
4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 86919594
5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
CID 62746982
5-chloro-N-[(5-methylfuran-2-yl)methyl]-2-propoxyaniline
CID 54864869
5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-propoxyaniline
CID 63453193
5-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-propoxyaniline
CID 103347674
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methoxy-2-propan-2-yloxyaniline
CID 56782559
5-chloro-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-2-propoxyaniline
CID 126791418
3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
CID 60535429
4-[(5-chloro-2-propoxyanilino)methyl]-2-fluorophenol
CID 107685652

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline?
The IUPAC name of 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline (CID 87029729) is 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline.
What is the SMILES notation for 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline?
The canonical SMILES for 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline is CCCOc1ccc(Cl)cc1NCc1nc(CC)no1.
What is the InChIKey of 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline?
The InChIKey is YXBXLSJAMNODOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-3-7-19-12-6-5-10(15)8-11(12)16-9-14-17-13(4-2)18-20-14/h5-6,8,16H,3-4,7,9H2,1-2H3.
What are the key properties of 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline?
5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline has a molecular weight of 295.77 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxyaniline is sourced from PubChem (CID 87029729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).