tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate

C12H17BrN2O2 — CID 103694246

IUPACtert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)10-6-5-8(13)7-9(10)14/h5-7H,14H2,1-4H3
InChIKeyHYEPUKMXGFOHEV-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate

tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate (PubChem CID 103694246) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
PubChem CID103694246
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)10-6-5-8(13)7-9(10)14/h5-7H,14H2,1-4H3
InChIKeyHYEPUKMXGFOHEV-UHFFFAOYSA-N
XLogP3.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-bromo-4-iodophenyl)-N-methylcarbamate
CID 155462077
tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
N-(2-amino-4-bromophenyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 114088400
tert-butyl N-[5-bromo-2-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]-N-methylcarbamate
CID 163210338
1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea
CID 114088438
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
CID 158285099
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate
CID 18461460
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate (CID 103694246) is tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(Br)cc1N.
What is the InChIKey of tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate?
The InChIKey is HYEPUKMXGFOHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)10-6-5-8(13)7-9(10)14/h5-7H,14H2,1-4H3.
What are the key properties of tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate?
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate has a molecular weight of 301.18 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate is sourced from PubChem (CID 103694246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).