N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine

C14H23BrN2O — CID 2221483

IUPACN-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(Br)cc(C)c1OCCNCCN(C)C
InChIInChI=1S/C14H23BrN2O/c1-11-9-13(15)10-12(2)14(11)18-8-6-16-5-7-17(3)4/h9-10,16H,5-8H2,1-4H3
InChIKeyIQPSGLYVYHZGIH-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.60
Rot. Bonds7

About N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 2221483) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID2221483
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC NameN-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(Br)cc(C)c1OCCNCCN(C)C
InChIInChI=1S/C14H23BrN2O/c1-11-9-13(15)10-12(2)14(11)18-8-6-16-5-7-17(3)4/h9-10,16H,5-8H2,1-4H3
InChIKeyIQPSGLYVYHZGIH-UHFFFAOYSA-N
XLogP2.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine (CID 2221483) is N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine is Cc1cc(Br)cc(C)c1OCCNCCN(C)C.
What is the InChIKey of N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IQPSGLYVYHZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-11-9-13(15)10-12(2)14(11)18-8-6-16-5-7-17(3)4/h9-10,16H,5-8H2,1-4H3.
What are the key properties of N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 315.25 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 2221483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).