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

C16H19N3O2 — CID 103985746

IUPAC4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc(CC4CCOC4)no3)CC2)cc1
InChIInChI=1S/C16H19N3O2/c17-13-3-1-12(2-4-13)16(6-7-16)15-18-14(19-21-15)9-11-5-8-20-10-11/h1-4,11H,5-10,17H2
InChIKeyACRPWZVQZPGKRT-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.31
Rot. Bonds4

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

4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline (PubChem CID 103985746) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
PubChem CID103985746
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc(CC4CCOC4)no3)CC2)cc1
InChIInChI=1S/C16H19N3O2/c17-13-3-1-12(2-4-13)16(6-7-16)15-18-14(19-21-15)9-11-5-8-20-10-11/h1-4,11H,5-10,17H2
InChIKeyACRPWZVQZPGKRT-UHFFFAOYSA-N
XLogP2.31
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.31
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

1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 103985754
1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103985614
4-[1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 112558497
4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914033
4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914045
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677117
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
5-[1-(4-chlorophenyl)cyclopropyl]-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97077853

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The IUPAC name of 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline (CID 103985746) is 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline.
What is the SMILES notation for 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The canonical SMILES for 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline is Nc1ccc(C2(c3nc(CC4CCOC4)no3)CC2)cc1.
What is the InChIKey of 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The InChIKey is ACRPWZVQZPGKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-13-3-1-12(2-4-13)16(6-7-16)15-18-14(19-21-15)9-11-5-8-20-10-11/h1-4,11H,5-10,17H2.
What are the key properties of 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline has a molecular weight of 285.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline is sourced from PubChem (CID 103985746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).