(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol

C11H12BrN3O2 — CID 93244209

IUPAC(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESN[C@@H](CO)c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C11H12BrN3O2/c12-8-3-1-2-7(4-8)5-10-14-11(17-15-10)9(13)6-16/h1-4,9,16H,5-6,13H2/t9-/m0/s1
InChIKeyMQLPVLJNWXXYFF-VIFPVBQESA-N
MW298.14 g/mol
LogP1.41
Rot. Bonds4

About (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol

(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 93244209) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID93244209
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESN[C@@H](CO)c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C11H12BrN3O2/c12-8-3-1-2-7(4-8)5-10-14-11(17-15-10)9(13)6-16/h1-4,9,16H,5-6,13H2/t9-/m0/s1
InChIKeyMQLPVLJNWXXYFF-VIFPVBQESA-N
XLogP1.41
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 104915640
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926
4-[[5-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43104742
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 63742871
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046
(2S)-2-amino-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915658
2-amino-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 61385059
N-[1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63349047
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
3-amino-3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 61229704
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 93244209) is (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol is N[C@@H](CO)c1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is MQLPVLJNWXXYFF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-8-3-1-2-7(4-8)5-10-14-11(17-15-10)9(13)6-16/h1-4,9,16H,5-6,13H2/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 298.14 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 93244209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).