[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium

C13H18N3O2+ — CID 6957276

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium
SMILESCOc1ccc(-c2noc(C[NH2+]C(C)C)n2)cc1
InChIInChI=1S/C13H17N3O2/c1-9(2)14-8-12-15-13(16-18-12)10-4-6-11(17-3)7-5-10/h4-7,9,14H,8H2,1-3H3/p+1
InChIKeySMKCDLGRQJNDNX-UHFFFAOYSA-O
MW248.31 g/mol
LogP1.22
Rot. Bonds5

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium (PubChem CID 6957276) has the molecular formula C13H18N3O2+ and a molecular weight of 248.31 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium
PubChem CID6957276
Molecular FormulaC13H18N3O2+
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium
SMILESCOc1ccc(-c2noc(C[NH2+]C(C)C)n2)cc1
InChIInChI=1S/C13H17N3O2/c1-9(2)14-8-12-15-13(16-18-12)10-4-6-11(17-3)7-5-10/h4-7,9,14H,8H2,1-3H3/p+1
InChIKeySMKCDLGRQJNDNX-UHFFFAOYSA-O
XLogP1.22
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66217382
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-ol
CID 103705556
(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562723
(2R)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562724
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345772

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium (CID 6957276) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium is COc1ccc(-c2noc(C[NH2+]C(C)C)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium?
The InChIKey is SMKCDLGRQJNDNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)14-8-12-15-13(16-18-12)10-4-6-11(17-3)7-5-10/h4-7,9,14H,8H2,1-3H3/p+1.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium has a molecular weight of 248.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium is sourced from PubChem (CID 6957276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).