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

C12H14IN3O — CID 62138872

IUPACN-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(I)cc2)o1
InChIInChI=1S/C12H14IN3O/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3
InChIKeyQDKWXJIHMKCMAM-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.84
Rot. Bonds4

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

N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 62138872) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID62138872
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC NameN-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(I)cc2)o1
InChIInChI=1S/C12H14IN3O/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3
InChIKeyQDKWXJIHMKCMAM-UHFFFAOYSA-N
XLogP2.84
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 79205528
N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138508
N-[[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62136857
N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 114032235
N-[[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 63078756
N-methyl-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62138841
N-[2-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 62163649
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
CID 43468492
N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62278238
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164161
N-[[5-(3-propoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62919697

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 62138872) is N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2ccc(I)cc2)o1.
What is the InChIKey of N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is QDKWXJIHMKCMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3.
What are the key properties of N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 343.17 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62138872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).