4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline

C17H17N3O — CID 63654035

IUPAC4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(N)cc1-c1nc(CCc2ccccc2)no1
InChIInChI=1S/C17H17N3O/c1-12-7-9-14(18)11-15(12)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,18H2,1H3
InChIKeyNVFGNUGCRGJJLT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.41
Rot. Bonds4

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

4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63654035) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63654035
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(N)cc1-c1nc(CCc2ccccc2)no1
InChIInChI=1S/C17H17N3O/c1-12-7-9-14(18)11-15(12)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,18H2,1H3
InChIKeyNVFGNUGCRGJJLT-UHFFFAOYSA-N
XLogP3.41
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65144041
4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63654384
4-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63652464
5-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 63618217
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
2-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751099
2-methyl-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63847009
4-fluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011370
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813443
N-methyl-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 25220757
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 63652636
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-amine
CID 63618214

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63654035) is 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(N)cc1-c1nc(CCc2ccccc2)no1.
What is the InChIKey of 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NVFGNUGCRGJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-7-9-14(18)11-15(12)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,18H2,1H3.
What are the key properties of 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63654035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).