3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine

C14H17BrClN3O — CID 107993066

IUPAC3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nnc(-c2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C14H17BrClN3O/c1-9(2)17-7-3-4-13-18-19-14(20-13)10-5-6-12(16)11(15)8-10/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyQQZMOJUIUIZWIW-UHFFFAOYSA-N
MW358.67 g/mol
LogP4.08
Rot. Bonds6

About 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine

3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 107993066) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID107993066
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nnc(-c2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C14H17BrClN3O/c1-9(2)17-7-3-4-13-18-19-14(20-13)10-5-6-12(16)11(15)8-10/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyQQZMOJUIUIZWIW-UHFFFAOYSA-N
XLogP4.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 54.08
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-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79206312
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62138740
3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 114021771
4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62136931
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
3-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62278623
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
3-[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 81307023
N-[3-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 107993073
N-[2-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 107965633

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 107993066) is 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1nnc(-c2ccc(Cl)c(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is QQZMOJUIUIZWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-9(2)17-7-3-4-13-18-19-14(20-13)10-5-6-12(16)11(15)8-10/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 358.67 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 107993066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).