[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C16H15N3O2 — CID 23008072

IUPAC[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(OCc3ccccc3)cc2)no1
InChIInChI=1S/C16H15N3O2/c17-10-15-18-16(19-21-15)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9H,10-11,17H2
InChIKeyIIPOFAILWSWKPF-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.77
Rot. Bonds5

About [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 23008072) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID23008072
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(OCc3ccccc3)cc2)no1
InChIInChI=1S/C16H15N3O2/c17-10-15-18-16(19-21-15)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9H,10-11,17H2
InChIKeyIIPOFAILWSWKPF-UHFFFAOYSA-N
XLogP2.77
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-phenylmethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 46923435
5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 50819687
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
3-(4-phenylmethoxyphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 6464068
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157
5-[(2-methylpiperidin-1-yl)methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 46923436
[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 82479873
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 9034807
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143
3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 120839426

Frequently Asked Questions

What is the IUPAC name of [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 23008072) is [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc(OCc3ccccc3)cc2)no1.
What is the InChIKey of [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is IIPOFAILWSWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-10-15-18-16(19-21-15)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9H,10-11,17H2.
What are the key properties of [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 281.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 23008072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).