tert-butyl N-[3-(bromomethyl)phenyl]carbamate

C12H16BrNO2 — CID 14523558

IUPACtert-butyl N-[3-(bromomethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CBr)c1
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyHQPYEVSQMSDBFG-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl N-[3-(bromomethyl)phenyl]carbamate

tert-butyl N-[3-(bromomethyl)phenyl]carbamate (PubChem CID 14523558) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is tert-butyl N-[3-(bromomethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(bromomethyl)phenyl]carbamate
PubChem CID14523558
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nametert-butyl N-[3-(bromomethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CBr)c1
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyHQPYEVSQMSDBFG-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(bromomethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(bromomethyl)phenyl]carbamate (CID 14523558) is tert-butyl N-[3-(bromomethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(bromomethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(bromomethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CBr)c1.
What is the InChIKey of tert-butyl N-[3-(bromomethyl)phenyl]carbamate?
The InChIKey is HQPYEVSQMSDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[3-(bromomethyl)phenyl]carbamate?
tert-butyl N-[3-(bromomethyl)phenyl]carbamate has a molecular weight of 286.17 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(bromomethyl)phenyl]carbamate is sourced from PubChem (CID 14523558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).