1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

C12H14BrN3O2 — CID 81078926

IUPAC1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCOCC(N)c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3O2/c1-17-7-10(14)12-15-11(16-18-12)6-8-3-2-4-9(13)5-8/h2-5,10H,6-7,14H2,1H3
InChIKeyDFUTXBBVHFEPLK-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.07
Rot. Bonds5

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

1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (PubChem CID 81078926) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.

Molecular Properties

Compound Name1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
PubChem CID81078926
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCOCC(N)c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3O2/c1-17-7-10(14)12-15-11(16-18-12)6-8-3-2-4-9(13)5-8/h2-5,10H,6-7,14H2,1H3
InChIKeyDFUTXBBVHFEPLK-UHFFFAOYSA-N
XLogP2.07
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046
N-[1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63349047
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81078476
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 63742871
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62901123
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
(2R)-2-amino-2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 104915640
4-[[5-(1-amino-3-methoxypropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 55076144
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The IUPAC name of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (CID 81078926) is 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.
What is the SMILES notation for 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The canonical SMILES for 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is COCC(N)c1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The InChIKey is DFUTXBBVHFEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-17-7-10(14)12-15-11(16-18-12)6-8-3-2-4-9(13)5-8/h2-5,10H,6-7,14H2,1H3.
What are the key properties of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine has a molecular weight of 312.17 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is sourced from PubChem (CID 81078926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).