3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine

C14H17ClIN3O — CID 103211985

IUPAC3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2ccc(I)c(Cl)c2)o1
InChIInChI=1S/C14H17ClIN3O/c1-2-7-17-8-3-4-13-18-19-14(20-13)10-5-6-12(16)11(15)9-10/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyGPFLEMTWRFPFMB-UHFFFAOYSA-N
MW405.67 g/mol
LogP3.93
Rot. Bonds7

About 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine

3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 103211985) has the molecular formula C14H17ClIN3O and a molecular weight of 405.67 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID103211985
Molecular FormulaC14H17ClIN3O
Molecular Weight405.67 g/mol
Exact Mass405.01
IUPAC Name3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2ccc(I)c(Cl)c2)o1
InChIInChI=1S/C14H17ClIN3O/c1-2-7-17-8-3-4-13-18-19-14(20-13)10-5-6-12(16)11(15)9-10/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyGPFLEMTWRFPFMB-UHFFFAOYSA-N
XLogP3.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 63195140
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 55039506
3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62137630
1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 103211960
3-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107940869
3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 82890807
N-propyl-3-(5-pyridazin-4-yl-1,3,4-oxadiazol-2-yl)propan-1-amine
CID 104672330
1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 103212040
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044206
N-[2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044396
3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138559
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (CID 103211985) is 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(-c2ccc(I)c(Cl)c2)o1.
What is the InChIKey of 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is GPFLEMTWRFPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3O/c1-2-7-17-8-3-4-13-18-19-14(20-13)10-5-6-12(16)11(15)9-10/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 405.67 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 103211985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).