2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol

C12H15N3O2 — CID 114183127

IUPAC2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ncon1)c1ccccc1O
InChIInChI=1S/C12H15N3O2/c1-2-10(9-5-3-4-6-11(9)16)13-7-12-14-8-17-15-12/h3-6,8,10,13,16H,2,7H2,1H3
InChIKeyDHZBSQBNTAYJDD-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.02
Rot. Bonds5

About 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol

2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol (PubChem CID 114183127) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol
PubChem CID114183127
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ncon1)c1ccccc1O
InChIInChI=1S/C12H15N3O2/c1-2-10(9-5-3-4-6-11(9)16)13-7-12-14-8-17-15-12/h3-6,8,10,13,16H,2,7H2,1H3
InChIKeyDHZBSQBNTAYJDD-UHFFFAOYSA-N
XLogP2.02
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]phenol
CID 114183507
1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106392807
2-[1-(methylamino)propyl]phenol
CID 12862798
2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol
CID 54885252
1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393683
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)butanoate
CID 106399325
1-(2-chlorophenyl)-2-(1,2,4-oxadiazol-3-ylmethylamino)ethanol
CID 106398798
N-[4-[[[(1S)-1-(2-hydroxyphenyl)propyl]amino]methyl]phenyl]acetamide
CID 99822871
3-[1-(2-hydroxyphenyl)propylamino]-1-morpholin-4-ylpropan-1-one
CID 115901497
4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
CID 81169879
2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]propyl]phenol
CID 114983222
2-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]phenol
CID 113293714

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol?
The IUPAC name of 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol (CID 114183127) is 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol.
What is the SMILES notation for 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol?
The canonical SMILES for 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol is CCC(NCc1ncon1)c1ccccc1O.
What is the InChIKey of 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol?
The InChIKey is DHZBSQBNTAYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-10(9-5-3-4-6-11(9)16)13-7-12-14-8-17-15-12/h3-6,8,10,13,16H,2,7H2,1H3.
What are the key properties of 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol?
2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol has a molecular weight of 233.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,4-oxadiazol-3-ylmethylamino)propyl]phenol is sourced from PubChem (CID 114183127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).