4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

C16H23N3O2 — CID 116740534

IUPAC4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCCC(C)(OC)c1noc(C(C)(C)c2ccc(N)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-6-16(4,20-5)13-18-14(21-19-13)15(2,3)11-7-9-12(17)10-8-11/h7-10H,6,17H2,1-5H3
InChIKeyASJVMHBYROHTDM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.25
Rot. Bonds5

About 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 116740534) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID116740534
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCCC(C)(OC)c1noc(C(C)(C)c2ccc(N)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-6-16(4,20-5)13-18-14(21-19-13)15(2,3)11-7-9-12(17)10-8-11/h7-10H,6,17H2,1-5H3
InChIKeyASJVMHBYROHTDM-UHFFFAOYSA-N
XLogP3.25
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.25
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-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 116740363
3-[5-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326508
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 116740355
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116740285
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359
6-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine
CID 116740303
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694
1-[[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 116740268
2-methoxy-1-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116740372
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527236
N-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116740290
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106527228

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 116740534) is 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CCC(C)(OC)c1noc(C(C)(C)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is ASJVMHBYROHTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-6-16(4,20-5)13-18-14(21-19-13)15(2,3)11-7-9-12(17)10-8-11/h7-10H,6,17H2,1-5H3.
What are the key properties of 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 289.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 116740534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).