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

C14H18BrN3O — CID 55039217

IUPAC3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C14H18BrN3O/c1-2-16-8-4-7-13-17-18-14(19-13)10-11-5-3-6-12(15)9-11/h3,5-6,9,16H,2,4,7-8,10H2,1H3
InChIKeyIIELGTPDZUPHIT-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.96
Rot. Bonds7

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

3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 55039217) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID55039217
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C14H18BrN3O/c1-2-16-8-4-7-13-17-18-14(19-13)10-11-5-3-6-12(15)9-11/h3,5-6,9,16H,2,4,7-8,10H2,1H3
InChIKeyIIELGTPDZUPHIT-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.96
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

3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
N-ethyl-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138167
N-[2-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163473
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
N-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137800
N-methyl-3-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138162
3-[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55153256
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
2-benzyl-5-propyl-1,3,4-oxadiazole
CID 14949002
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 28563619

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (CID 55039217) is 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(Cc2cccc(Br)c2)o1.
What is the InChIKey of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is IIELGTPDZUPHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-2-16-8-4-7-13-17-18-14(19-13)10-11-5-3-6-12(15)9-11/h3,5-6,9,16H,2,4,7-8,10H2,1H3.
What are the key properties of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 55039217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).