(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine

C13H17N3O2 — CID 81370497

IUPAC(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2nonc2C)cc1
InChIInChI=1S/C13H17N3O2/c1-9(11-4-6-12(17-3)7-5-11)14-8-13-10(2)15-18-16-13/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyKZIJVBYWDFJUIP-VIFPVBQESA-N
MW247.30 g/mol
LogP2.24
Rot. Bonds5

About (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine

(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (PubChem CID 81370497) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
PubChem CID81370497
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2nonc2C)cc1
InChIInChI=1S/C13H17N3O2/c1-9(11-4-6-12(17-3)7-5-11)14-8-13-10(2)15-18-16-13/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyKZIJVBYWDFJUIP-VIFPVBQESA-N
XLogP2.24
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524333
3-(4-Methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 142354518
2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 24790606
N-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-oxadiazol-3-amine
CID 6490647
6-Methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 129620671
3-[(4-Methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole
CID 153437908
1-cyclohexyl-N-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 146000296
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 42394027
2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 42394031
4-amino-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 61700445
N-ethyl-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 64064111
N-[1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 64064112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (CID 81370497) is (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine is COc1ccc([C@H](C)NCc2nonc2C)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
The InChIKey is KZIJVBYWDFJUIP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(11-4-6-12(17-3)7-5-11)14-8-13-10(2)15-18-16-13/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine?
(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine has a molecular weight of 247.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81370497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).