tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate

C14H21IN2O2 — CID 118929260

IUPACtert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
SMILESCN(CCNc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21IN2O2/c1-14(2,3)19-13(18)17(4)10-9-16-12-7-5-11(15)6-8-12/h5-8,16H,9-10H2,1-4H3
InChIKeyXCBORCBGGPWCMI-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate (PubChem CID 118929260) has the molecular formula C14H21IN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
PubChem CID118929260
Molecular FormulaC14H21IN2O2
Molecular Weight376.24 g/mol
Exact Mass376.06
IUPAC Nametert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
SMILESCN(CCNc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21IN2O2/c1-14(2,3)19-13(18)17(4)10-9-16-12-7-5-11(15)6-8-12/h5-8,16H,9-10H2,1-4H3
InChIKeyXCBORCBGGPWCMI-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide
CID 68992634
tert-butyl N-tert-butyl-N-[2-(4-hydroxyanilino)ethyl]carbamate
CID 107445236
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
CID 155897484
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
CID 51134937
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
tert-butyl N-methyl-N-[2-(methylaminocarbamoylamino)ethyl]carbamate
CID 142912677
tert-butyl N-[2-(butan-2-ylamino)ethyl]-N-methylcarbamate
CID 115716335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate (CID 118929260) is tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate is CN(CCNc1ccc(I)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate?
The InChIKey is XCBORCBGGPWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O2/c1-14(2,3)19-13(18)17(4)10-9-16-12-7-5-11(15)6-8-12/h5-8,16H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate has a molecular weight of 376.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 118929260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).