N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine

C12H18BrNO2 — CID 11077054

IUPACN-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCCc1ccccc1Br)OC
InChIInChI=1S/C12H18BrNO2/c1-15-12(16-2)9-14-8-7-10-5-3-4-6-11(10)13/h3-6,12,14H,7-9H2,1-2H3
InChIKeyBMGWYFDKVJACNJ-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.20
Rot. Bonds7

About N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine

N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine (PubChem CID 11077054) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine
PubChem CID11077054
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC NameN-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCCc1ccccc1Br)OC
InChIInChI=1S/C12H18BrNO2/c1-15-12(16-2)9-14-8-7-10-5-3-4-6-11(10)13/h3-6,12,14H,7-9H2,1-2H3
InChIKeyBMGWYFDKVJACNJ-UHFFFAOYSA-N
XLogP2.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine 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-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine (CID 11077054) is N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine is COC(CNCCc1ccccc1Br)OC.
What is the InChIKey of N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine?
The InChIKey is BMGWYFDKVJACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-15-12(16-2)9-14-8-7-10-5-3-4-6-11(10)13/h3-6,12,14H,7-9H2,1-2H3.
What are the key properties of N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine?
N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine has a molecular weight of 288.19 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 11077054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).