2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol

C15H21N3O3 — CID 136872361

IUPAC2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCOC(c1noc(-c2ccc(O)c(N)c2)n1)C(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)9-6-7-11(19)10(16)8-9/h6-8,12,19H,5,16H2,1-4H3
InChIKeyBBYBZZIOEBEQAD-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.15
Rot. Bonds4

About 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol

2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136872361) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136872361
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCOC(c1noc(-c2ccc(O)c(N)c2)n1)C(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)9-6-7-11(19)10(16)8-9/h6-8,12,19H,5,16H2,1-4H3
InChIKeyBBYBZZIOEBEQAD-UHFFFAOYSA-N
XLogP3.15
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965314
2-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136751733
6-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116704372
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704233
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116703123
2-amino-4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872367
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 116702518
3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 116704292

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136872361) is 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is CCOC(c1noc(-c2ccc(O)c(N)c2)n1)C(C)(C)C.
What is the InChIKey of 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is BBYBZZIOEBEQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)9-6-7-11(19)10(16)8-9/h6-8,12,19H,5,16H2,1-4H3.
What are the key properties of 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 291.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136872361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).