4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline

C18H22INO — CID 66093586

IUPAC4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline
SMILESCCc1ccc(Oc2ccc(N)cc2I)c(C(C)(C)C)c1
InChIInChI=1S/C18H22INO/c1-5-12-6-8-16(14(10-12)18(2,3)4)21-17-9-7-13(20)11-15(17)19/h6-11H,5,20H2,1-4H3
InChIKeyIYRVARVHWCIKIU-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.53
Rot. Bonds3

About 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline

4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline (PubChem CID 66093586) has the molecular formula C18H22INO and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline.

Molecular Properties

Compound Name4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline
PubChem CID66093586
Molecular FormulaC18H22INO
Molecular Weight395.28 g/mol
Exact Mass395.07
IUPAC Name4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline
SMILESCCc1ccc(Oc2ccc(N)cc2I)c(C(C)(C)C)c1
InChIInChI=1S/C18H22INO/c1-5-12-6-8-16(14(10-12)18(2,3)4)21-17-9-7-13(20)11-15(17)19/h6-11H,5,20H2,1-4H3
InChIKeyIYRVARVHWCIKIU-UHFFFAOYSA-N
XLogP5.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.53
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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Related Compounds

6-(2-tert-butyl-4-ethylphenoxy)-5-methylpyridin-3-amine
CID 63458814
5-(2-tert-butyl-4-ethylphenoxy)pyrazin-2-amine
CID 80663583
6-(2-tert-butyl-4-ethylphenoxy)pyrimidine-2,4-diamine
CID 80866692
4-(2-tert-butyl-4-ethylphenoxy)pyrimidin-2-amine
CID 80862418
2-bromo-5-(2-tert-butyl-4-ethylphenoxy)-1,3,4-thiadiazole
CID 64625478
2-(2-tert-butyl-4-ethylphenoxy)benzaldehyde
CID 28514995
[6-(2-tert-butyl-4-ethylphenoxy)pyridazin-3-yl]methanol
CID 61255013
4-(2-tert-butyl-4-ethylphenoxy)benzonitrile
CID 20989459
(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
CID 63701534
4-(2,4-dimethylphenoxy)-3-iodoaniline
CID 66094612
4-(2-tert-butyl-4-ethylphenoxy)-2-chloro-6-methylpyrimidine
CID 63504492
2-tert-butyl-1-(4-chlorobut-2-enoxy)-4-ethylbenzene
CID 77051207

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline?
The IUPAC name of 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline (CID 66093586) is 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline.
What is the SMILES notation for 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline?
The canonical SMILES for 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline is CCc1ccc(Oc2ccc(N)cc2I)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline?
The InChIKey is IYRVARVHWCIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO/c1-5-12-6-8-16(14(10-12)18(2,3)4)21-17-9-7-13(20)11-15(17)19/h6-11H,5,20H2,1-4H3.
What are the key properties of 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline?
4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline has a molecular weight of 395.28 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-4-ethylphenoxy)-3-iodoaniline is sourced from PubChem (CID 66093586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).