2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline

C14H18N4O — CID 116806836

IUPAC2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCc1cc(C)c(N)c(-c2nc(N3CCCC3)no2)c1
InChIInChI=1S/C14H18N4O/c1-9-7-10(2)12(15)11(8-9)13-16-14(17-19-13)18-5-3-4-6-18/h7-8H,3-6,15H2,1-2H3
InChIKeyTWZBJGMKNBEORZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.54
Rot. Bonds2

About 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline

2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 116806836) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID116806836
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCc1cc(C)c(N)c(-c2nc(N3CCCC3)no2)c1
InChIInChI=1S/C14H18N4O/c1-9-7-10(2)12(15)11(8-9)13-16-14(17-19-13)18-5-3-4-6-18/h7-8H,3-6,15H2,1-2H3
InChIKeyTWZBJGMKNBEORZ-UHFFFAOYSA-N
XLogP2.54
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.54
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

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043
4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 147324404
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114916062
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
CID 55177691
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
2,4-dimethyl-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82007715
2,4-dimethyl-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594888
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol
CID 136994446
2,4-dimethyl-6-pyrrolidin-1-ylaniline
CID 91671740
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 63112617
2,4-dimethyl-6-piperidin-1-ylaniline
CID 91671741

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline (CID 116806836) is 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline is Cc1cc(C)c(N)c(-c2nc(N3CCCC3)no2)c1.
What is the InChIKey of 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is TWZBJGMKNBEORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9-7-10(2)12(15)11(8-9)13-16-14(17-19-13)18-5-3-4-6-18/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline?
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 258.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 116806836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).