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

C14H18ClN3O2 — CID 60535429

IUPAC3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
SMILESCCc1noc(CNc2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C14H18ClN3O2/c1-4-13-17-14(20-18-13)8-16-10-5-6-12(11(15)7-10)19-9(2)3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyJQEXTMRYVPVHIV-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.68
Rot. Bonds6

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

3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline (PubChem CID 60535429) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
PubChem CID60535429
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
SMILESCCc1noc(CNc2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C14H18ClN3O2/c1-4-13-17-14(20-18-13)8-16-10-5-6-12(11(15)7-10)19-9(2)3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyJQEXTMRYVPVHIV-UHFFFAOYSA-N
XLogP3.68
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline (CID 60535429) is 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline is CCc1noc(CNc2ccc(OC(C)C)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is JQEXTMRYVPVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-4-13-17-14(20-18-13)8-16-10-5-6-12(11(15)7-10)19-9(2)3/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 295.77 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 60535429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).