2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine

C12H18BrNO — CID 39290016

IUPAC2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine
SMILESCCNCCOc1ccc(Br)c(C)c1C
InChIInChI=1S/C12H18BrNO/c1-4-14-7-8-15-12-6-5-11(13)9(2)10(12)3/h5-6,14H,4,7-8H2,1-3H3
InChIKeyIACRSZJTXCXCOI-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.05
Rot. Bonds5

About 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine

2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine (PubChem CID 39290016) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine
PubChem CID39290016
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine
SMILESCCNCCOc1ccc(Br)c(C)c1C
InChIInChI=1S/C12H18BrNO/c1-4-14-7-8-15-12-6-5-11(13)9(2)10(12)3/h5-6,14H,4,7-8H2,1-3H3
InChIKeyIACRSZJTXCXCOI-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
2-(2,3-dimethylphenoxy)-N-ethylethanamine;hydrochloride
CID 75531600
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
2-[2-(2,3-dimethylphenoxy)ethoxy]-N-ethylethanamine
CID 82353922
2-(4-chloronaphthalen-1-yl)oxy-N-ethylethanamine;hydrochloride
CID 6458435
3-(2,4-dimethylphenoxy)-N-ethylpropan-1-amine
CID 29015412
5-(4-bromo-2-methylphenoxy)-N-ethylpentan-1-amine
CID 55161142
3-(2-bromo-6-methoxyphenoxy)-N-ethylpropan-1-amine
CID 83140817
2-[2-(ethylamino)ethoxy]-5-methylbenzonitrile
CID 107931973
N-ethyl-2-(2-fluoro-5-methylphenoxy)ethanamine
CID 64855008

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine (CID 39290016) is 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine is CCNCCOc1ccc(Br)c(C)c1C.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine?
The InChIKey is IACRSZJTXCXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-4-14-7-8-15-12-6-5-11(13)9(2)10(12)3/h5-6,14H,4,7-8H2,1-3H3.
What are the key properties of 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine?
2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine has a molecular weight of 272.19 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine is sourced from PubChem (CID 39290016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).