(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol

C15H21N3O3 — CID 95562723

IUPAC(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(-c2noc(CN[C@H](CO)C(C)C)n2)cc1
InChIInChI=1S/C15H21N3O3/c1-10(2)13(9-19)16-8-14-17-15(18-21-14)11-4-6-12(20-3)7-5-11/h4-7,10,13,16,19H,8-9H2,1-3H3/t13-/m1/s1
InChIKeySSPFUUQHLGAKJV-CYBMUJFWSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds7

About (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol

(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol (PubChem CID 95562723) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
PubChem CID95562723
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(-c2noc(CN[C@H](CO)C(C)C)n2)cc1
InChIInChI=1S/C15H21N3O3/c1-10(2)13(9-19)16-8-14-17-15(18-21-14)11-4-6-12(20-3)7-5-11/h4-7,10,13,16,19H,8-9H2,1-3H3/t13-/m1/s1
InChIKeySSPFUUQHLGAKJV-CYBMUJFWSA-N
XLogP1.85
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol with MolForge

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Related Compounds

(2R)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562724
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium
CID 6957276
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345772
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 86908644
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-ol
CID 103705556
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 40910798
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154665
N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide
CID 39983192
4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol (CID 95562723) is (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol is COc1ccc(-c2noc(CN[C@H](CO)C(C)C)n2)cc1.
What is the InChIKey of (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol?
The InChIKey is SSPFUUQHLGAKJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(2)13(9-19)16-8-14-17-15(18-21-14)11-4-6-12(20-3)7-5-11/h4-7,10,13,16,19H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol?
(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol has a molecular weight of 291.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 95562723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).