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

C15H20N4O — CID 116806613

IUPACN-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline
SMILESc1ccc(NCCCc2nc(N3CCCC3)no2)cc1
InChIInChI=1S/C15H20N4O/c1-2-7-13(8-3-1)16-10-6-9-14-17-15(18-20-14)19-11-4-5-12-19/h1-3,7-8,16H,4-6,9-12H2
InChIKeyKXNVRNXCGUPQLV-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.71
Rot. Bonds6

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

N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline (PubChem CID 116806613) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline
PubChem CID116806613
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline
SMILESc1ccc(NCCCc2nc(N3CCCC3)no2)cc1
InChIInChI=1S/C15H20N4O/c1-2-7-13(8-3-1)16-10-6-9-14-17-15(18-20-14)19-11-4-5-12-19/h1-3,7-8,16H,4-6,9-12H2
InChIKeyKXNVRNXCGUPQLV-UHFFFAOYSA-N
XLogP2.71
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline?
The IUPAC name of N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline (CID 116806613) is N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline.
What is the SMILES notation for N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline?
The canonical SMILES for N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline is c1ccc(NCCCc2nc(N3CCCC3)no2)cc1.
What is the InChIKey of N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline?
The InChIKey is KXNVRNXCGUPQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-2-7-13(8-3-1)16-10-6-9-14-17-15(18-20-14)19-11-4-5-12-19/h1-3,7-8,16H,4-6,9-12H2.
What are the key properties of N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline?
N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline has a molecular weight of 272.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline is sourced from PubChem (CID 116806613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).