3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline

C12H13N3O2 — CID 54959696

IUPAC3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
SMILESNc1cccc(OCc2noc(C3CC3)n2)c1
InChIInChI=1S/C12H13N3O2/c13-9-2-1-3-10(6-9)16-7-11-14-12(17-15-11)8-4-5-8/h1-3,6,8H,4-5,7,13H2
InChIKeyOWVQVKIEJPAPMT-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.11
Rot. Bonds4

About 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline

3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline (PubChem CID 54959696) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
PubChem CID54959696
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
SMILESNc1cccc(OCc2noc(C3CC3)n2)c1
InChIInChI=1S/C12H13N3O2/c13-9-2-1-3-10(6-9)16-7-11-14-12(17-15-11)8-4-5-8/h1-3,6,8H,4-5,7,13H2
InChIKeyOWVQVKIEJPAPMT-UHFFFAOYSA-N
XLogP2.11
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
2-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]acetic acid
CID 61496904
5-(oxan-4-yl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 138999515
N-[[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 61496946
cis-(1S,3R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323295
1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propan-2-amine
CID 61495662
3-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 65389709
3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 30029423
[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorophenyl]methanamine
CID 112608114
5-[(2R)-azetidin-2-yl]-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893749
3-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65415707
2-amino-N-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]acetamide
CID 119323625

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline?
The IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline (CID 54959696) is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline is Nc1cccc(OCc2noc(C3CC3)n2)c1.
What is the InChIKey of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline?
The InChIKey is OWVQVKIEJPAPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-9-2-1-3-10(6-9)16-7-11-14-12(17-15-11)8-4-5-8/h1-3,6,8H,4-5,7,13H2.
What are the key properties of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline?
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline has a molecular weight of 231.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline is sourced from PubChem (CID 54959696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).