2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol

C19H29N3O2 — CID 45270981

IUPAC2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
SMILESCCCCCCCCc1ccc(-c2nc(C(C)(N)CO)no2)cc1
InChIInChI=1S/C19H29N3O2/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17-21-18(22-24-17)19(2,20)14-23/h10-13,23H,3-9,14,20H2,1-2H3
InChIKeyAPQCNHIUQCTVFO-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.81
Rot. Bonds10

About 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol

2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol (PubChem CID 45270981) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
PubChem CID45270981
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
SMILESCCCCCCCCc1ccc(-c2nc(C(C)(N)CO)no2)cc1
InChIInChI=1S/C19H29N3O2/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17-21-18(22-24-17)19(2,20)14-23/h10-13,23H,3-9,14,20H2,1-2H3
InChIKeyAPQCNHIUQCTVFO-UHFFFAOYSA-N
XLogP3.81
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
3-(4-butylcyclohexyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095325
3-(4-hexylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 4693342
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100644
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61325906
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
5-[4-(4-pentylphenyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 35216489

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol?
The IUPAC name of 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol (CID 45270981) is 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol.
What is the SMILES notation for 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol?
The canonical SMILES for 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol is CCCCCCCCc1ccc(-c2nc(C(C)(N)CO)no2)cc1.
What is the InChIKey of 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol?
The InChIKey is APQCNHIUQCTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17-21-18(22-24-17)19(2,20)14-23/h10-13,23H,3-9,14,20H2,1-2H3.
What are the key properties of 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol?
2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol has a molecular weight of 331.46 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol is sourced from PubChem (CID 45270981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).