tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate

C14H19ClINO3 — CID 164607116

IUPACtert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(Cl)cc1I
InChIInChI=1S/C14H19ClINO3/c1-14(2,3)20-13(18)17-7-4-8-19-12-6-5-10(15)9-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyNIXDMTUHARWUKJ-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate

tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate (PubChem CID 164607116) has the molecular formula C14H19ClINO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
PubChem CID164607116
Molecular FormulaC14H19ClINO3
Molecular Weight411.67 g/mol
Exact Mass411.01
IUPAC Nametert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(Cl)cc1I
InChIInChI=1S/C14H19ClINO3/c1-14(2,3)20-13(18)17-7-4-8-19-12-6-5-10(15)9-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyNIXDMTUHARWUKJ-UHFFFAOYSA-N
XLogP4.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 90008210
(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66935344
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate (CID 164607116) is tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(Cl)cc1I.
What is the InChIKey of tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate?
The InChIKey is NIXDMTUHARWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClINO3/c1-14(2,3)20-13(18)17-7-4-8-19-12-6-5-10(15)9-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate?
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate has a molecular weight of 411.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate is sourced from PubChem (CID 164607116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).