5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline

C21H28I2N2 — CID 87556452

IUPAC5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline
SMILESCCc1c(Cc2cc(N)c(I)c(CC)c2CC)cc(N)c(I)c1CC
InChIInChI=1S/C21H28I2N2/c1-5-14-12(10-18(24)20(22)16(14)7-3)9-13-11-19(25)21(23)17(8-4)15(13)6-2/h10-11H,5-9,24-25H2,1-4H3
InChIKeyNFGZVGWFCHWBOO-UHFFFAOYSA-N
MW562.28 g/mol
LogP5.90
Rot. Bonds6

About 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline

5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline (PubChem CID 87556452) has the molecular formula C21H28I2N2 and a molecular weight of 562.28 g/mol. Its IUPAC name is 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline.

Molecular Properties

Compound Name5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline
PubChem CID87556452
Molecular FormulaC21H28I2N2
Molecular Weight562.28 g/mol
Exact Mass562.03
IUPAC Name5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline
SMILESCCc1c(Cc2cc(N)c(I)c(CC)c2CC)cc(N)c(I)c1CC
InChIInChI=1S/C21H28I2N2/c1-5-14-12(10-18(24)20(22)16(14)7-3)9-13-11-19(25)21(23)17(8-4)15(13)6-2/h10-11H,5-9,24-25H2,1-4H3
InChIKeyNFGZVGWFCHWBOO-UHFFFAOYSA-N
XLogP5.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.28
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline?
The IUPAC name of 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline (CID 87556452) is 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline.
What is the SMILES notation for 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline?
The canonical SMILES for 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline is CCc1c(Cc2cc(N)c(I)c(CC)c2CC)cc(N)c(I)c1CC.
What is the InChIKey of 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline?
The InChIKey is NFGZVGWFCHWBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28I2N2/c1-5-14-12(10-18(24)20(22)16(14)7-3)9-13-11-19(25)21(23)17(8-4)15(13)6-2/h10-11H,5-9,24-25H2,1-4H3.
What are the key properties of 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline?
5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline has a molecular weight of 562.28 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2,3-diethyl-4-iodophenyl)methyl]-3,4-diethyl-2-iodoaniline is sourced from PubChem (CID 87556452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).