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

C15H21N3O2 — CID 104899370

IUPAC(1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCOc1ccccc1Cc1noc([C@@H](N)C(C)(C)C)n1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)13(16)14-17-12(18-20-14)9-10-7-5-6-8-11(10)19-4/h5-8,13H,9,16H2,1-4H3/t13-/m1/s1
InChIKeyICPOLUHMRPQZAL-CYBMUJFWSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds4

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

(1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (PubChem CID 104899370) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
PubChem CID104899370
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCOc1ccccc1Cc1noc([C@@H](N)C(C)(C)C)n1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)13(16)14-17-12(18-20-14)9-10-7-5-6-8-11(10)19-4/h5-8,13H,9,16H2,1-4H3/t13-/m1/s1
InChIKeyICPOLUHMRPQZAL-CYBMUJFWSA-N
XLogP2.71
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350470
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 61264013
3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 62470170
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63350383
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 82803706
2-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61261410
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847418
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 43470432
4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 62808037
(1R)-1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899466
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (CID 104899370) is (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is COc1ccccc1Cc1noc([C@@H](N)C(C)(C)C)n1.
What is the InChIKey of (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is ICPOLUHMRPQZAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)13(16)14-17-12(18-20-14)9-10-7-5-6-8-11(10)19-4/h5-8,13H,9,16H2,1-4H3/t13-/m1/s1.
What are the key properties of (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
(1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 104899370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).