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

C12H15N3O2 — CID 117338078

IUPAC[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOC(C)c1ccc(-c2noc(CN)n2)cc1
InChIInChI=1S/C12H15N3O2/c1-8(16-2)9-3-5-10(6-4-9)12-14-11(7-13)17-15-12/h3-6,8H,7,13H2,1-2H3
InChIKeyPSPCVHNWKBDOLT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.90
Rot. Bonds4

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

[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117338078) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117338078
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOC(C)c1ccc(-c2noc(CN)n2)cc1
InChIInChI=1S/C12H15N3O2/c1-8(16-2)9-3-5-10(6-4-9)12-14-11(7-13)17-15-12/h3-6,8H,7,13H2,1-2H3
InChIKeyPSPCVHNWKBDOLT-UHFFFAOYSA-N
XLogP1.90
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 82479873
[3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112715
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112725
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157591
[3-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 43839720
2-[4-(1-methoxyethyl)phenyl]-4,5,6-trimethylpyrimidine
CID 162636219
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
ethyl 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475467

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117338078) is [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is COC(C)c1ccc(-c2noc(CN)n2)cc1.
What is the InChIKey of [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is PSPCVHNWKBDOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(16-2)9-3-5-10(6-4-9)12-14-11(7-13)17-15-12/h3-6,8H,7,13H2,1-2H3.
What are the key properties of [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 233.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117338078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).