2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate

C13H18ClIN2O2 — CID 174536787

IUPAC2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCc1cc(I)c(N)cc1Cl
InChIInChI=1S/C13H18ClIN2O2/c1-13(2,3)17-12(18)19-5-4-8-6-10(15)11(16)7-9(8)14/h6-7H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyDDFDYKLPEGUHCO-UHFFFAOYSA-N
MW396.66 g/mol
LogP3.59
Rot. Bonds3

About 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate

2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate (PubChem CID 174536787) has the molecular formula C13H18ClIN2O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate
PubChem CID174536787
Molecular FormulaC13H18ClIN2O2
Molecular Weight396.66 g/mol
Exact Mass396.01
IUPAC Name2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCc1cc(I)c(N)cc1Cl
InChIInChI=1S/C13H18ClIN2O2/c1-13(2,3)17-12(18)19-5-4-8-6-10(15)11(16)7-9(8)14/h6-7H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyDDFDYKLPEGUHCO-UHFFFAOYSA-N
XLogP3.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
2-(6-iodo-2-oxo-3,4-dihydro-1H-quinolin-7-yl)ethyl N-tert-butylcarbamate
CID 174680119
2-[4-(hydroxymethyl)phenyl]ethyl N-tert-butylcarbamate
CID 90775428
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
2-(4-aminophenoxy)ethyl N-tert-butylcarbamate
CID 174910550
2-(2-iodoethoxy)ethyl N-tert-butylcarbamate
CID 91125115
2-[(2-chlorophenyl)carbamoylamino]ethyl N-tert-butylcarbamate
CID 153406093
(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate
CID 174555482
(5-acetyl-2-chlorophenyl)methyl N-tert-butylcarbamate
CID 175282842
[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
CID 174407189
2-propan-2-yloxyethyl N-tert-butylcarbamate
CID 174652774
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 129320050

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate?
The IUPAC name of 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate (CID 174536787) is 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCc1cc(I)c(N)cc1Cl.
What is the InChIKey of 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate?
The InChIKey is DDFDYKLPEGUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClIN2O2/c1-13(2,3)17-12(18)19-5-4-8-6-10(15)11(16)7-9(8)14/h6-7H,4-5,16H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate?
2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate has a molecular weight of 396.66 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloro-5-iodophenyl)ethyl N-tert-butylcarbamate is sourced from PubChem (CID 174536787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).