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

C12H14BrN3O — CID 62857911

IUPAC1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C12H14BrN3O/c1-2-10(14)12-16-15-11(17-12)7-8-4-3-5-9(13)6-8/h3-6,10H,2,7,14H2,1H3
InChIKeyUQLRVWCIJVMTSO-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.83
Rot. Bonds4

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

1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62857911) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62857911
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C12H14BrN3O/c1-2-10(14)12-16-15-11(17-12)7-8-4-3-5-9(13)6-8/h3-6,10H,2,7,14H2,1H3
InChIKeyUQLRVWCIJVMTSO-UHFFFAOYSA-N
XLogP2.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 62856536
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55039217
3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 84708074
1-[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857789
2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55124583
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
1-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035099
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
N-[2-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163473

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62857911) is 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(Cc2cccc(Br)c2)o1.
What is the InChIKey of 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is UQLRVWCIJVMTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-2-10(14)12-16-15-11(17-12)7-8-4-3-5-9(13)6-8/h3-6,10H,2,7,14H2,1H3.
What are the key properties of 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 296.17 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62857911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).