N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine

C11H17BrN2O — CID 2300082

IUPACN'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine
SMILESCc1cc(Br)ccc1OCCNCCN
InChIInChI=1S/C11H17BrN2O/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13/h2-3,8,14H,4-7,13H2,1H3
InChIKeyRBDBBGRXGCIGIN-UHFFFAOYSA-N
MW273.17 g/mol
LogP1.68
Rot. Bonds6

About N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine

N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine (PubChem CID 2300082) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine
PubChem CID2300082
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC NameN'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine
SMILESCc1cc(Br)ccc1OCCNCCN
InChIInChI=1S/C11H17BrN2O/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13/h2-3,8,14H,4-7,13H2,1H3
InChIKeyRBDBBGRXGCIGIN-UHFFFAOYSA-N
XLogP1.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine 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-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine (CID 2300082) is N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine is Cc1cc(Br)ccc1OCCNCCN.
What is the InChIKey of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine?
The InChIKey is RBDBBGRXGCIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13/h2-3,8,14H,4-7,13H2,1H3.
What are the key properties of N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine?
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine has a molecular weight of 273.17 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 2300082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).