3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline

C15H15ClINO2 — CID 1241910

IUPAC3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OC
InChIInChI=1S/C15H15ClINO2/c1-19-14-7-10(6-13(17)15(14)20-2)9-18-12-5-3-4-11(16)8-12/h3-8,18H,9H2,1-2H3
InChIKeyQUQGDSICFWPIFQ-UHFFFAOYSA-N
MW403.65 g/mol
LogP4.57
Rot. Bonds5

About 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline

3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline (PubChem CID 1241910) has the molecular formula C15H15ClINO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline
PubChem CID1241910
Molecular FormulaC15H15ClINO2
Molecular Weight403.65 g/mol
Exact Mass402.98
IUPAC Name3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OC
InChIInChI=1S/C15H15ClINO2/c1-19-14-7-10(6-13(17)15(14)20-2)9-18-12-5-3-4-11(16)8-12/h3-8,18H,9H2,1-2H3
InChIKeyQUQGDSICFWPIFQ-UHFFFAOYSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline (CID 1241910) is 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline is COc1cc(CNc2cccc(Cl)c2)cc(I)c1OC.
What is the InChIKey of 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline?
The InChIKey is QUQGDSICFWPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClINO2/c1-19-14-7-10(6-13(17)15(14)20-2)9-18-12-5-3-4-11(16)8-12/h3-8,18H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline?
3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline has a molecular weight of 403.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 1241910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).