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

C16H21N3O2 — CID 116703413

IUPACN-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline
SMILESCOC(c1noc(CCCNc2ccccc2)n1)C1CC1
InChIInChI=1S/C16H21N3O2/c1-20-15(12-9-10-12)16-18-14(21-19-16)8-5-11-17-13-6-3-2-4-7-13/h2-4,6-7,12,15,17H,5,8-11H2,1H3
InChIKeyFWGAUKCIHHNXBH-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.21
Rot. Bonds8

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

N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline (PubChem CID 116703413) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline.

Molecular Properties

Compound NameN-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline
PubChem CID116703413
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline
SMILESCOC(c1noc(CCCNc2ccccc2)n1)C1CC1
InChIInChI=1S/C16H21N3O2/c1-20-15(12-9-10-12)16-18-14(21-19-16)8-5-11-17-13-6-3-2-4-7-13/h2-4,6-7,12,15,17H,5,8-11H2,1H3
InChIKeyFWGAUKCIHHNXBH-UHFFFAOYSA-N
XLogP3.21
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.21
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

3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743468
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 54924305
5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole
CID 116701127
N-[3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 64981860
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 116703444
N-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 60838055
2-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 116743511
N-[2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 63719422
N-[3-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]aniline
CID 106814680
N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 116806613
(1S)-1-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 104983509
N-[2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 116703622

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline?
The IUPAC name of N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline (CID 116703413) is N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline.
What is the SMILES notation for N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline?
The canonical SMILES for N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline is COC(c1noc(CCCNc2ccccc2)n1)C1CC1.
What is the InChIKey of N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline?
The InChIKey is FWGAUKCIHHNXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-20-15(12-9-10-12)16-18-14(21-19-16)8-5-11-17-13-6-3-2-4-7-13/h2-4,6-7,12,15,17H,5,8-11H2,1H3.
What are the key properties of N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline?
N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline has a molecular weight of 287.36 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline is sourced from PubChem (CID 116703413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).