4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C14H14N4O — CID 136984502

IUPAC4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(NCc2nc(-c3ccc[nH]3)no2)cc1
InChIInChI=1S/C14H14N4O/c1-10-4-6-11(7-5-10)16-9-13-17-14(18-19-13)12-3-2-8-15-12/h2-8,15-16H,9H2,1H3
InChIKeyPZEFGZAUCIMUFE-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.99
Rot. Bonds4

About 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 136984502) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID136984502
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(NCc2nc(-c3ccc[nH]3)no2)cc1
InChIInChI=1S/C14H14N4O/c1-10-4-6-11(7-5-10)16-9-13-17-14(18-19-13)12-3-2-8-15-12/h2-8,15-16H,9H2,1H3
InChIKeyPZEFGZAUCIMUFE-UHFFFAOYSA-N
XLogP2.99
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 136984338
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline
CID 62716290
4-methyl-N-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60836264
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278
1-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 136984384
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984329
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 86908644
5-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001702
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 136984502) is 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccc(NCc2nc(-c3ccc[nH]3)no2)cc1.
What is the InChIKey of 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is PZEFGZAUCIMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-10-4-6-11(7-5-10)16-9-13-17-14(18-19-13)12-3-2-8-15-12/h2-8,15-16H,9H2,1H3.
What are the key properties of 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 254.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 136984502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).