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

C16H21N3O — CID 115914033

IUPAC4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
SMILESCC(C)CCc1noc(C2(c3ccc(N)cc3)CC2)n1
InChIInChI=1S/C16H21N3O/c1-11(2)3-8-14-18-15(20-19-14)16(9-10-16)12-4-6-13(17)7-5-12/h4-7,11H,3,8-10,17H2,1-2H3
InChIKeyVKXDQPGLKWNFKE-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.32
Rot. Bonds5

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

4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline (PubChem CID 115914033) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
PubChem CID115914033
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
SMILESCC(C)CCc1noc(C2(c3ccc(N)cc3)CC2)n1
InChIInChI=1S/C16H21N3O/c1-11(2)3-8-14-18-15(20-19-14)16(9-10-16)12-4-6-13(17)7-5-12/h4-7,11H,3,8-10,17H2,1-2H3
InChIKeyVKXDQPGLKWNFKE-UHFFFAOYSA-N
XLogP3.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914045
4-[1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 112558497
4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclopropyl]aniline
CID 112558486
4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 103985746
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 104788863
N,N-dimethyl-3-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 99785627
3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743346
4-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914049
5-(2-ethylpyrrolidin-2-yl)-3-(3-methylbutyl)-1,2,4-oxadiazole
CID 83070737
1-[5-[1-(4-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869326
3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 55165950
3-(3-methylbutyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 63710522

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The IUPAC name of 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline (CID 115914033) is 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline.
What is the SMILES notation for 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The canonical SMILES for 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline is CC(C)CCc1noc(C2(c3ccc(N)cc3)CC2)n1.
What is the InChIKey of 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The InChIKey is VKXDQPGLKWNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11(2)3-8-14-18-15(20-19-14)16(9-10-16)12-4-6-13(17)7-5-12/h4-7,11H,3,8-10,17H2,1-2H3.
What are the key properties of 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline has a molecular weight of 271.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline is sourced from PubChem (CID 115914033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).