tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate

C13H17BrClNO2 — CID 68945213

IUPACtert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)18-12(17)16-7-6-9-4-5-11(15)10(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyOYDVFSYUSQAHHO-UHFFFAOYSA-N
MW334.64 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate

tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate (PubChem CID 68945213) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
PubChem CID68945213
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Nametert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)18-12(17)16-7-6-9-4-5-11(15)10(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyOYDVFSYUSQAHHO-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
CID 107251723
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate (CID 68945213) is tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate?
The InChIKey is OYDVFSYUSQAHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-13(2,3)18-12(17)16-7-6-9-4-5-11(15)10(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate?
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate has a molecular weight of 334.64 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 68945213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).