4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine

C14H21BrClNO2 — CID 2299629

IUPAC4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCOc1c(Cl)cc(C)cc1Br
InChIInChI=1S/C14H21BrClNO2/c1-11-9-12(15)14(13(16)10-11)19-7-4-3-5-17-6-8-18-2/h9-10,17H,3-8H2,1-2H3
InChIKeyQFJSLSKIXKEPTJ-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.81
Rot. Bonds9

About 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine

4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 2299629) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine
PubChem CID2299629
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCOc1c(Cl)cc(C)cc1Br
InChIInChI=1S/C14H21BrClNO2/c1-11-9-12(15)14(13(16)10-11)19-7-4-3-5-17-6-8-18-2/h9-10,17H,3-8H2,1-2H3
InChIKeyQFJSLSKIXKEPTJ-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.81
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 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine (CID 2299629) is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCOc1c(Cl)cc(C)cc1Br.
What is the InChIKey of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is QFJSLSKIXKEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2/c1-11-9-12(15)14(13(16)10-11)19-7-4-3-5-17-6-8-18-2/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 350.68 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 2299629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).