3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline

C13H17N3O2 — CID 107209176

IUPAC3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(N)ccc1-c1nc(CC(C)C)no1
InChIInChI=1S/C13H17N3O2/c1-8(2)6-12-15-13(18-16-12)10-5-4-9(14)7-11(10)17-3/h4-5,7-8H,6,14H2,1-3H3
InChIKeyJBPKBDFJDQTHGQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.53
Rot. Bonds4

About 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline

3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107209176) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107209176
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(N)ccc1-c1nc(CC(C)C)no1
InChIInChI=1S/C13H17N3O2/c1-8(2)6-12-15-13(18-16-12)10-5-4-9(14)7-11(10)17-3/h4-5,7-8H,6,14H2,1-3H3
InChIKeyJBPKBDFJDQTHGQ-UHFFFAOYSA-N
XLogP2.53
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.53
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

4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209228
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209217
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 16767461
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284
5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-amine
CID 63691181
3-methoxy-4-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209258
[5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324376

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107209176) is 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is COc1cc(N)ccc1-c1nc(CC(C)C)no1.
What is the InChIKey of 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is JBPKBDFJDQTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)6-12-15-13(18-16-12)10-5-4-9(14)7-11(10)17-3/h4-5,7-8H,6,14H2,1-3H3.
What are the key properties of 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 247.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107209176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).