tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate

C13H18BrNO2 — CID 22466871

IUPACtert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1CBr
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyPMVKSBVKLOFUBH-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate

tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate (PubChem CID 22466871) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate
PubChem CID22466871
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1CBr
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyPMVKSBVKLOFUBH-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'}

Analyze tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl benzylcarbamate
CID 75801
tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid
CID 3863163
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate (CID 22466871) is tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1CBr.
What is the InChIKey of tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate?
The InChIKey is PMVKSBVKLOFUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-(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-[[2-(bromomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 22466871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).