2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline

C21H20INO — CID 146168070

IUPAC2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline
SMILESCc1cccc(I)c1-c1c(C)cccc1NOCc1ccccc1
InChIInChI=1S/C21H20INO/c1-15-8-6-12-18(22)20(15)21-16(2)9-7-13-19(21)23-24-14-17-10-4-3-5-11-17/h3-13,23H,14H2,1-2H3
InChIKeySGJDJJZVWBENHM-UHFFFAOYSA-N
MW429.30 g/mol
LogP6.12
Rot. Bonds5

About 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline

2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline (PubChem CID 146168070) has the molecular formula C21H20INO and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline.

Molecular Properties

Compound Name2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline
PubChem CID146168070
Molecular FormulaC21H20INO
Molecular Weight429.30 g/mol
Exact Mass429.06
IUPAC Name2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline
SMILESCc1cccc(I)c1-c1c(C)cccc1NOCc1ccccc1
InChIInChI=1S/C21H20INO/c1-15-8-6-12-18(22)20(15)21-16(2)9-7-13-19(21)23-24-14-17-10-4-3-5-11-17/h3-13,23H,14H2,1-2H3
InChIKeySGJDJJZVWBENHM-UHFFFAOYSA-N
XLogP6.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline?
The IUPAC name of 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline (CID 146168070) is 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline.
What is the SMILES notation for 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline?
The canonical SMILES for 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline is Cc1cccc(I)c1-c1c(C)cccc1NOCc1ccccc1.
What is the InChIKey of 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline?
The InChIKey is SGJDJJZVWBENHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO/c1-15-8-6-12-18(22)20(15)21-16(2)9-7-13-19(21)23-24-14-17-10-4-3-5-11-17/h3-13,23H,14H2,1-2H3.
What are the key properties of 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline?
2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline has a molecular weight of 429.30 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-6-methylphenyl)-3-methyl-N-phenylmethoxyaniline is sourced from PubChem (CID 146168070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).