tert-butyl N-(2-bromoethyl)carbamate;methane

C8H18BrNO2 — CID 158621054

IUPACtert-butyl N-(2-bromoethyl)carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCCBr
InChIInChI=1S/C7H14BrNO2.CH4/c1-7(2,3)11-6(10)9-5-4-8;/h4-5H2,1-3H3,(H,9,10);1H4
InChIKeyHXZNWBKNQVGKSC-UHFFFAOYSA-N
MW240.14 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl N-(2-bromoethyl)carbamate;methane

tert-butyl N-(2-bromoethyl)carbamate;methane (PubChem CID 158621054) has the molecular formula C8H18BrNO2 and a molecular weight of 240.14 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-(2-bromoethyl)carbamate;methane
PubChem CID158621054
Molecular FormulaC8H18BrNO2
Molecular Weight240.14 g/mol
Exact Mass239.05
IUPAC Nametert-butyl N-(2-bromoethyl)carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCCBr
InChIInChI=1S/C7H14BrNO2.CH4/c1-7(2,3)11-6(10)9-5-4-8;/h4-5H2,1-3H3,(H,9,10);1H4
InChIKeyHXZNWBKNQVGKSC-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 52.54
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-bromoethyl)carbamate;methane 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-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 11046862
1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol
CID 166148501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;methane?
The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;methane (CID 158621054) is tert-butyl N-(2-bromoethyl)carbamate;methane.
What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate;methane?
The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate;methane is C.CC(C)(C)OC(=O)NCCBr.
What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate;methane?
The InChIKey is HXZNWBKNQVGKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2.CH4/c1-7(2,3)11-6(10)9-5-4-8;/h4-5H2,1-3H3,(H,9,10);1H4.
What are the key properties of tert-butyl N-(2-bromoethyl)carbamate;methane?
tert-butyl N-(2-bromoethyl)carbamate;methane has a molecular weight of 240.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoethyl)carbamate;methane is sourced from PubChem (CID 158621054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).