(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride

C15H22ClN3O3 — CID 67585921

IUPAC(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
SMILESCOc1ccccc1Cc1nc(C(O)[C@@H](N)C(C)C)no1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-9(2)13(16)14(19)15-17-12(21-18-15)8-10-6-4-5-7-11(10)20-3;/h4-7,9,13-14,19H,8,16H2,1-3H3;1H/t13-,14?;/m0./s1
InChIKeyMIDJEDIPSJIXSJ-GPFYXIAXSA-N
MW327.81 g/mol
LogP2.11
Rot. Bonds6

About (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride

(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride (PubChem CID 67585921) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
PubChem CID67585921
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
SMILESCOc1ccccc1Cc1nc(C(O)[C@@H](N)C(C)C)no1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-9(2)13(16)14(19)15-17-12(21-18-15)8-10-6-4-5-7-11(10)20-3;/h4-7,9,13-14,19H,8,16H2,1-3H3;1H/t13-,14?;/m0./s1
InChIKeyMIDJEDIPSJIXSJ-GPFYXIAXSA-N
XLogP2.11
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61324180
1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634478
3-(1-chloropropyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 103095530
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63350383
5-[(2-methoxyphenyl)methyl]-3-methyl-1,2,4-oxadiazole
CID 54077737
2-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334308
2-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078940
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847418
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350470
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004592
(1S)-1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899370
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 61264013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride (CID 67585921) is (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride is COc1ccccc1Cc1nc(C(O)[C@@H](N)C(C)C)no1.Cl.
What is the InChIKey of (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The InChIKey is MIDJEDIPSJIXSJ-GPFYXIAXSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-9(2)13(16)14(19)15-17-12(21-18-15)8-10-6-4-5-7-11(10)20-3;/h4-7,9,13-14,19H,8,16H2,1-3H3;1H/t13-,14?;/m0./s1.
What are the key properties of (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride is sourced from PubChem (CID 67585921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).