3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

C12H14BrN3O — CID 62138343

IUPAC3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C12H14BrN3O/c1-14-7-3-6-11-15-16-12(17-11)9-4-2-5-10(13)8-9/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyRIHGQBFJFBATER-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.65
Rot. Bonds5

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

3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 62138343) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID62138343
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C12H14BrN3O/c1-14-7-3-6-11-15-16-12(17-11)9-4-2-5-10(13)8-9/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyRIHGQBFJFBATER-UHFFFAOYSA-N
XLogP2.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164297
N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62139301
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
3-[5-(5-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 65309448
3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139447
2-[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62162541
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136902
3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 81284146
N-methyl-3-[5-(6-methyl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62139085
2-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 114018627
3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136730

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 62138343) is 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is RIHGQBFJFBATER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-14-7-3-6-11-15-16-12(17-11)9-4-2-5-10(13)8-9/h2,4-5,8,14H,3,6-7H2,1H3.
What are the key properties of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 296.17 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62138343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).