tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate

C13H18BrNO2 — CID 23447255

IUPACtert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyUYGBIHFTZHBDEQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate (PubChem CID 23447255) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate
PubChem CID23447255
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyUYGBIHFTZHBDEQ-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.61
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-[[4-(bromomethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate (CID 23447255) is tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate?
The InChIKey is UYGBIHFTZHBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate has a molecular weight of 300.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 23447255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).