tert-butyl N-benzyl-N-(bromomethyl)carbamate

C13H18BrNO2 — CID 175490279

IUPACtert-butyl N-benzyl-N-(bromomethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CBr)Cc1ccccc1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(10-14)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyKDQISTDZDAIMAJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl N-benzyl-N-(bromomethyl)carbamate

tert-butyl N-benzyl-N-(bromomethyl)carbamate (PubChem CID 175490279) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(bromomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(bromomethyl)carbamate
PubChem CID175490279
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl N-benzyl-N-(bromomethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CBr)Cc1ccccc1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(10-14)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyKDQISTDZDAIMAJ-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-benzyl-N-(bromomethyl)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

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(bromomethyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(bromomethyl)carbamate (CID 175490279) is tert-butyl N-benzyl-N-(bromomethyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(bromomethyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(bromomethyl)carbamate is CC(C)(C)OC(=O)N(CBr)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(bromomethyl)carbamate?
The InChIKey is KDQISTDZDAIMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(10-14)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(bromomethyl)carbamate?
tert-butyl N-benzyl-N-(bromomethyl)carbamate has a molecular weight of 300.20 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(bromomethyl)carbamate is sourced from PubChem (CID 175490279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).