3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline

C10H10IN3O — CID 103746525

IUPAC3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1nc(CNc2cccc(I)c2)no1
InChIInChI=1S/C10H10IN3O/c1-7-13-10(14-15-7)6-12-9-4-2-3-8(11)5-9/h2-5,12H,6H2,1H3
InChIKeyBXUSYFQWNRDKKR-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.59
Rot. Bonds3

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

3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline (PubChem CID 103746525) has the molecular formula C10H10IN3O and a molecular weight of 315.11 g/mol. Its IUPAC name is 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
PubChem CID103746525
Molecular FormulaC10H10IN3O
Molecular Weight315.11 g/mol
Exact Mass314.99
IUPAC Name3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1nc(CNc2cccc(I)c2)no1
InChIInChI=1S/C10H10IN3O/c1-7-13-10(14-15-7)6-12-9-4-2-3-8(11)5-9/h2-5,12H,6H2,1H3
InChIKeyBXUSYFQWNRDKKR-UHFFFAOYSA-N
XLogP2.59
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.59
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

4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylpyrimidin-4-yl)aniline
CID 86778784
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741978
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
2-N-ethyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,4-diamine
CID 106411583
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 114183772
2-N-methyl-6-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,6-diamine
CID 106411587
2-N-ethyl-6-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,6-diamine
CID 106411661
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 103741987

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The IUPAC name of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline (CID 103746525) is 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The canonical SMILES for 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline is Cc1nc(CNc2cccc(I)c2)no1.
What is the InChIKey of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The InChIKey is BXUSYFQWNRDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O/c1-7-13-10(14-15-7)6-12-9-4-2-3-8(11)5-9/h2-5,12H,6H2,1H3.
What are the key properties of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline has a molecular weight of 315.11 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 103746525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).