2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline

C18H22IN — CID 43780792

IUPAC2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline
SMILESCC(Nc1ccccc1C(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C18H22IN/c1-13(14-9-11-15(19)12-10-14)20-17-8-6-5-7-16(17)18(2,3)4/h5-13,20H,1-4H3
InChIKeyUNWVZJPPFXVGMV-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.76
Rot. Bonds3

About 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline

2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline (PubChem CID 43780792) has the molecular formula C18H22IN and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline
PubChem CID43780792
Molecular FormulaC18H22IN
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline
SMILESCC(Nc1ccccc1C(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C18H22IN/c1-13(14-9-11-15(19)12-10-14)20-17-8-6-5-7-16(17)18(2,3)4/h5-13,20H,1-4H3
InChIKeyUNWVZJPPFXVGMV-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-(1-phenylethyl)aniline
CID 43226869
N-[1-(4-iodophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 43758444
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793
2-tert-butyl-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43682980
5-[1-(4-iodophenyl)ethylamino]naphthalen-1-ol
CID 43790452
3-chloro-N-[1-(4-iodophenyl)ethyl]-2-methylaniline
CID 43758590
2-tert-butyl-N-(3-methylbutan-2-yl)aniline
CID 43682932
2-tert-butyl-N-(1-thiophen-2-ylethyl)aniline
CID 43682936
2-[2-[1-(4-iodophenyl)ethylamino]phenyl]-N-methylacetamide
CID 43782874
N-(2-tert-butylphenyl)-4-iodobenzamide
CID 60628050
2-tert-butyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43682979
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline?
The IUPAC name of 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline (CID 43780792) is 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline.
What is the SMILES notation for 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline?
The canonical SMILES for 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline is CC(Nc1ccccc1C(C)(C)C)c1ccc(I)cc1.
What is the InChIKey of 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline?
The InChIKey is UNWVZJPPFXVGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN/c1-13(14-9-11-15(19)12-10-14)20-17-8-6-5-7-16(17)18(2,3)4/h5-13,20H,1-4H3.
What are the key properties of 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline?
2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline has a molecular weight of 379.29 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-(4-iodophenyl)ethyl]aniline is sourced from PubChem (CID 43780792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).