tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate

C14H19BrClNO3 — CID 123463013

IUPACtert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
SMILESCN(CCOc1cc(Cl)cc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrClNO3/c1-14(2,3)20-13(18)17(4)5-6-19-12-8-10(15)7-11(16)9-12/h7-9H,5-6H2,1-4H3
InChIKeyYSSXRIAZIRDSCI-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate

tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate (PubChem CID 123463013) has the molecular formula C14H19BrClNO3 and a molecular weight of 364.67 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
PubChem CID123463013
Molecular FormulaC14H19BrClNO3
Molecular Weight364.67 g/mol
Exact Mass363.02
IUPAC Nametert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
SMILESCN(CCOc1cc(Cl)cc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrClNO3/c1-14(2,3)20-13(18)17(4)5-6-19-12-8-10(15)7-11(16)9-12/h7-9H,5-6H2,1-4H3
InChIKeyYSSXRIAZIRDSCI-UHFFFAOYSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-amino-5-chlorophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171765929
tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 118974939
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
CID 166148008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate (CID 123463013) is tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate is CN(CCOc1cc(Cl)cc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate?
The InChIKey is YSSXRIAZIRDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3/c1-14(2,3)20-13(18)17(4)5-6-19-12-8-10(15)7-11(16)9-12/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate has a molecular weight of 364.67 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate is sourced from PubChem (CID 123463013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).