2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline

C17H20INO — CID 66080569

IUPAC2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc(I)cc1N
InChIInChI=1S/C17H20INO/c1-11-9-12(17(2,3)4)5-7-15(11)20-16-8-6-13(18)10-14(16)19/h5-10H,19H2,1-4H3
InChIKeyBHKKBTHRSDIVJP-UHFFFAOYSA-N
MW381.26 g/mol
LogP5.27
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline

2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline (PubChem CID 66080569) has the molecular formula C17H20INO and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline
PubChem CID66080569
Molecular FormulaC17H20INO
Molecular Weight381.26 g/mol
Exact Mass381.06
IUPAC Name2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc(I)cc1N
InChIInChI=1S/C17H20INO/c1-11-9-12(17(2,3)4)5-7-15(11)20-16-8-6-13(18)10-14(16)19/h5-10H,19H2,1-4H3
InChIKeyBHKKBTHRSDIVJP-UHFFFAOYSA-N
XLogP5.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline?
The IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline (CID 66080569) is 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline is Cc1cc(C(C)(C)C)ccc1Oc1ccc(I)cc1N.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline?
The InChIKey is BHKKBTHRSDIVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO/c1-11-9-12(17(2,3)4)5-7-15(11)20-16-8-6-13(18)10-14(16)19/h5-10H,19H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline?
2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline has a molecular weight of 381.26 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline is sourced from PubChem (CID 66080569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).