tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate

C13H18BrNO2 — CID 63789726

IUPACtert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9H2,1-4H3
InChIKeyMDLGVFLVTMLPLA-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate (PubChem CID 63789726) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate
PubChem CID63789726
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9H2,1-4H3
InChIKeyMDLGVFLVTMLPLA-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate (CID 63789726) is tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate is CN(Cc1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate?
The InChIKey is MDLGVFLVTMLPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate has a molecular weight of 300.20 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 63789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).