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

C13H16BrN3O2 — CID 66003567

IUPAC1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCC(O)(CN)Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C13H16BrN3O2/c1-13(18,8-15)7-12-16-11(17-19-12)6-9-3-2-4-10(14)5-9/h2-5,18H,6-8,15H2,1H3
InChIKeyBTUVJYDPVSFJPC-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.68
Rot. Bonds5

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

1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (PubChem CID 66003567) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
PubChem CID66003567
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCC(O)(CN)Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C13H16BrN3O2/c1-13(18,8-15)7-12-16-11(17-19-12)6-9-3-2-4-10(14)5-9/h2-5,18H,6-8,15H2,1H3
InChIKeyBTUVJYDPVSFJPC-UHFFFAOYSA-N
XLogP1.68
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-2-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66001988
1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002579
1-amino-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002773
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798841
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670458
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 43645193
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428
1-amino-3-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 114211204
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (CID 66003567) is 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is CC(O)(CN)Cc1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The InChIKey is BTUVJYDPVSFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-13(18,8-15)7-12-16-11(17-19-12)6-9-3-2-4-10(14)5-9/h2-5,18H,6-8,15H2,1H3.
What are the key properties of 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol has a molecular weight of 326.19 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 66003567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).