N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline

C14H17N3O2 — CID 97433611

IUPACN,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(C)c1cccc(-c2nc([C@@H]3CCOC3)no2)c1
InChIInChI=1S/C14H17N3O2/c1-17(2)12-5-3-4-10(8-12)14-15-13(16-19-14)11-6-7-18-9-11/h3-5,8,11H,6-7,9H2,1-2H3/t11-/m1/s1
InChIKeyYDDVMXIHHWRUNA-LLVKDONJSA-N
MW259.31 g/mol
LogP2.31
Rot. Bonds3

About N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline

N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 97433611) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID97433611
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(C)c1cccc(-c2nc([C@@H]3CCOC3)no2)c1
InChIInChI=1S/C14H17N3O2/c1-17(2)12-5-3-4-10(8-12)14-15-13(16-19-14)11-6-7-18-9-11/h3-5,8,11H,6-7,9H2,1-2H3/t11-/m1/s1
InChIKeyYDDVMXIHHWRUNA-LLVKDONJSA-N
XLogP2.31
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline (CID 97433611) is N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline is CN(C)c1cccc(-c2nc([C@@H]3CCOC3)no2)c1.
What is the InChIKey of N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is YDDVMXIHHWRUNA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17(2)12-5-3-4-10(8-12)14-15-13(16-19-14)11-6-7-18-9-11/h3-5,8,11H,6-7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline?
N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 97433611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).