N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

C13H17N3O3 — CID 106396479

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCOc1ccc(CNCCc2ncon2)c(OC)c1
InChIInChI=1S/C13H17N3O3/c1-17-11-4-3-10(12(7-11)18-2)8-14-6-5-13-15-9-19-16-13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMNGBYHGDBWVFJF-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.42
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 106396479) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID106396479
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCOc1ccc(CNCCc2ncon2)c(OC)c1
InChIInChI=1S/C13H17N3O3/c1-17-11-4-3-10(12(7-11)18-2)8-14-6-5-13-15-9-19-16-13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMNGBYHGDBWVFJF-UHFFFAOYSA-N
XLogP1.42
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183418
N-[[5-methoxy-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60877966
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183468
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183364
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396540
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 106395789
1-(4-methoxyphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
CID 106400913
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 106396479) is N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is COc1ccc(CNCCc2ncon2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is MNGBYHGDBWVFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-17-11-4-3-10(12(7-11)18-2)8-14-6-5-13-15-9-19-16-13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 263.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 106396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).