2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol

C21H22BrN3O3 — CID 78820897

IUPAC2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1nc(-c2cccc(Br)c2)no1)CC1CCCO1
InChIInChI=1S/C21H22BrN3O3/c22-17-7-3-6-15(11-17)21-23-20(28-24-21)14-25(13-18-8-4-10-27-18)12-16-5-1-2-9-19(16)26/h1-3,5-7,9,11,18,26H,4,8,10,12-14H2
InChIKeyZQQUKBZRDVXFPM-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.39
Rot. Bonds7

About 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol

2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol (PubChem CID 78820897) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
PubChem CID78820897
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1nc(-c2cccc(Br)c2)no1)CC1CCCO1
InChIInChI=1S/C21H22BrN3O3/c22-17-7-3-6-15(11-17)21-23-20(28-24-21)14-25(13-18-8-4-10-27-18)12-16-5-1-2-9-19(16)26/h1-3,5-7,9,11,18,26H,4,8,10,12-14H2
InChIKeyZQQUKBZRDVXFPM-UHFFFAOYSA-N
XLogP4.39
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78821365
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47537127
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid
CID 60832913
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51964028
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 94402643
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 45193579
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 49309251
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol (CID 78820897) is 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(Cc1nc(-c2cccc(Br)c2)no1)CC1CCCO1.
What is the InChIKey of 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is ZQQUKBZRDVXFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c22-17-7-3-6-15(11-17)21-23-20(28-24-21)14-25(13-18-8-4-10-27-18)12-16-5-1-2-9-19(16)26/h1-3,5-7,9,11,18,26H,4,8,10,12-14H2.
What are the key properties of 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 444.33 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 78820897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).