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

C16H14IN3O — CID 62162679

IUPAC1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
SMILESCNC(c1ccccc1)c1nnc(-c2ccc(I)cc2)o1
InChIInChI=1S/C16H14IN3O/c1-18-14(11-5-3-2-4-6-11)16-20-19-15(21-16)12-7-9-13(17)10-8-12/h2-10,14,18H,1H3
InChIKeyJDEOACPPDBPWIH-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.65
Rot. Bonds4

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

1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine (PubChem CID 62162679) has the molecular formula C16H14IN3O and a molecular weight of 391.21 g/mol. Its IUPAC name is 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
PubChem CID62162679
Molecular FormulaC16H14IN3O
Molecular Weight391.21 g/mol
Exact Mass391.02
IUPAC Name1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
SMILESCNC(c1ccccc1)c1nnc(-c2ccc(I)cc2)o1
InChIInChI=1S/C16H14IN3O/c1-18-14(11-5-3-2-4-6-11)16-20-19-15(21-16)12-7-9-13(17)10-8-12/h2-10,14,18H,1H3
InChIKeyJDEOACPPDBPWIH-UHFFFAOYSA-N
XLogP3.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.65
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-methyl-1-phenyl-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methanamine
CID 62162503
1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 62164426
1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55124209
1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 62164944
N-methyl-1-phenyl-1-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 65215921
1-[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 79085075
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-N-methyl-1-phenylmethanamine
CID 62164427
1-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 62163381
3,4-dimethyl-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 20960148
4-methoxy-N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710992
N-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylbenzamide
CID 26791742
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine?
The IUPAC name of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine (CID 62162679) is 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine is CNC(c1ccccc1)c1nnc(-c2ccc(I)cc2)o1.
What is the InChIKey of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine?
The InChIKey is JDEOACPPDBPWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O/c1-18-14(11-5-3-2-4-6-11)16-20-19-15(21-16)12-7-9-13(17)10-8-12/h2-10,14,18H,1H3.
What are the key properties of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine?
1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine has a molecular weight of 391.21 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 62162679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).