tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine

C21H28I2N2O2 — CID 161470300

IUPACtert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
SMILESCC(C)(C)OC(=O)NCCc1ccc(I)cc1.NCCc1ccc(I)cc1
InChIInChI=1S/C13H18INO2.C8H10IN/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;9-8-3-1-7(2-4-8)5-6-10/h4-7H,8-9H2,1-3H3,(H,15,16);1-4H,5-6,10H2
InChIKeyWCZKBRNSXNYKEW-UHFFFAOYSA-N
MW594.28 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine

tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine (PubChem CID 161470300) has the molecular formula C21H28I2N2O2 and a molecular weight of 594.28 g/mol. Its IUPAC name is tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
PubChem CID161470300
Molecular FormulaC21H28I2N2O2
Molecular Weight594.28 g/mol
Exact Mass594.02
IUPAC Nametert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
SMILESCC(C)(C)OC(=O)NCCc1ccc(I)cc1.NCCc1ccc(I)cc1
InChIInChI=1S/C13H18INO2.C8H10IN/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;9-8-3-1-7(2-4-8)5-6-10/h4-7H,8-9H2,1-3H3,(H,15,16);1-4H,5-6,10H2
InChIKeyWCZKBRNSXNYKEW-UHFFFAOYSA-N
XLogP5.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.28
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
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tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
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CID 141484453
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
CID 106508729
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
CID 159627953
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine?
The IUPAC name of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine (CID 161470300) is tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine.
What is the SMILES notation for tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine?
The canonical SMILES for tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine is CC(C)(C)OC(=O)NCCc1ccc(I)cc1.NCCc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine?
The InChIKey is WCZKBRNSXNYKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2.C8H10IN/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;9-8-3-1-7(2-4-8)5-6-10/h4-7H,8-9H2,1-3H3,(H,15,16);1-4H,5-6,10H2.
What are the key properties of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine?
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine has a molecular weight of 594.28 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine is sourced from PubChem (CID 161470300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).