4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol

C12H15N3O2 — CID 135973748

IUPAC4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESCCCNCc1nc(-c2ccc(O)cc2)no1
InChIInChI=1S/C12H15N3O2/c1-2-7-13-8-11-14-12(15-17-11)9-3-5-10(16)6-4-9/h3-6,13,16H,2,7-8H2,1H3
InChIKeyFIKPANVRDPRGCF-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.94
Rot. Bonds5

About 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol

4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 135973748) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID135973748
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESCCCNCc1nc(-c2ccc(O)cc2)no1
InChIInChI=1S/C12H15N3O2/c1-2-7-13-8-11-14-12(15-17-11)9-3-5-10(16)6-4-9/h3-6,13,16H,2,7-8H2,1H3
InChIKeyFIKPANVRDPRGCF-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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

N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672066
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 113329269
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 115279659
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-methylacetamide
CID 8772536
4-[2-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]methylamino]ethyl]phenol
CID 69099723
N,N-diethyl-5-(propylaminomethyl)-1,2,4-oxadiazol-3-amine
CID 116806185
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573

Frequently Asked Questions

What is the IUPAC name of 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol (CID 135973748) is 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol is CCCNCc1nc(-c2ccc(O)cc2)no1.
What is the InChIKey of 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is FIKPANVRDPRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-7-13-8-11-14-12(15-17-11)9-3-5-10(16)6-4-9/h3-6,13,16H,2,7-8H2,1H3.
What are the key properties of 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol?
4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 233.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 135973748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).