N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide

C12H18BrNO — CID 155726969

IUPACN-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide
SMILESCC[N+]([O-])(CC)Cc1ccccc1CBr
InChIInChI=1S/C12H18BrNO/c1-3-14(15,4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOAOWCDBYPKHFJX-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.44
Rot. Bonds5

About N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide

N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide (PubChem CID 155726969) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide
PubChem CID155726969
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC NameN-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide
SMILESCC[N+]([O-])(CC)Cc1ccccc1CBr
InChIInChI=1S/C12H18BrNO/c1-3-14(15,4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOAOWCDBYPKHFJX-UHFFFAOYSA-N
XLogP3.44
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide?
The IUPAC name of N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide (CID 155726969) is N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide.
What is the SMILES notation for N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide?
The canonical SMILES for N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide is CC[N+]([O-])(CC)Cc1ccccc1CBr.
What is the InChIKey of N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide?
The InChIKey is OAOWCDBYPKHFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-14(15,4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide?
N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide has a molecular weight of 272.19 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide is sourced from PubChem (CID 155726969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).