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

C14H17ClIN3O — CID 103212040

IUPAC1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1nnc(-c2ccc(I)c(Cl)c2)o1
InChIInChI=1S/C14H17ClIN3O/c1-3-7-17-12(4-2)14-19-18-13(20-14)9-5-6-11(16)10(15)8-9/h5-6,8,12,17H,3-4,7H2,1-2H3
InChIKeyKNZABACAOOZJHW-UHFFFAOYSA-N
MW405.67 g/mol
LogP4.45
Rot. Bonds6

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

1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 103212040) has the molecular formula C14H17ClIN3O and a molecular weight of 405.67 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID103212040
Molecular FormulaC14H17ClIN3O
Molecular Weight405.67 g/mol
Exact Mass405.01
IUPAC Name1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1nnc(-c2ccc(I)c(Cl)c2)o1
InChIInChI=1S/C14H17ClIN3O/c1-3-7-17-12(4-2)14-19-18-13(20-14)9-5-6-11(16)10(15)8-9/h5-6,8,12,17H,3-4,7H2,1-2H3
InChIKeyKNZABACAOOZJHW-UHFFFAOYSA-N
XLogP4.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 63195353
1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857467
1-[5-(3-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857793
1-(3-chloro-4-iodophenyl)-N-propylpropan-1-amine
CID 103214498
1-[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 106863647
1-[5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107981062
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107993123
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858269
1-[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858787
N-propyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63190079
1-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62859130
1-[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 55124213

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (CID 103212040) is 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is CCCNC(CC)c1nnc(-c2ccc(I)c(Cl)c2)o1.
What is the InChIKey of 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is KNZABACAOOZJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3O/c1-3-7-17-12(4-2)14-19-18-13(20-14)9-5-6-11(16)10(15)8-9/h5-6,8,12,17H,3-4,7H2,1-2H3.
What are the key properties of 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
1-[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 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 103212040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).