4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine

C15H23BrClNO2 — CID 2299297

IUPAC4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCCCOc1c(Cl)cc(C)cc1Br
InChIInChI=1S/C15H23BrClNO2/c1-12-10-13(16)15(14(17)11-12)20-9-4-3-6-18-7-5-8-19-2/h10-11,18H,3-9H2,1-2H3
InChIKeyHESCYPGLRQBXBH-UHFFFAOYSA-N
MW364.71 g/mol
LogP4.20
Rot. Bonds10

About 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine

4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine (PubChem CID 2299297) has the molecular formula C15H23BrClNO2 and a molecular weight of 364.71 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
PubChem CID2299297
Molecular FormulaC15H23BrClNO2
Molecular Weight364.71 g/mol
Exact Mass363.06
IUPAC Name4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCCCOc1c(Cl)cc(C)cc1Br
InChIInChI=1S/C15H23BrClNO2/c1-12-10-13(16)15(14(17)11-12)20-9-4-3-6-18-7-5-8-19-2/h10-11,18H,3-9H2,1-2H3
InChIKeyHESCYPGLRQBXBH-UHFFFAOYSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 54.20
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-(3-methoxypropyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine (CID 2299297) is 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine is COCCCNCCCCOc1c(Cl)cc(C)cc1Br.
What is the InChIKey of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
The InChIKey is HESCYPGLRQBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO2/c1-12-10-13(16)15(14(17)11-12)20-9-4-3-6-18-7-5-8-19-2/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine has a molecular weight of 364.71 g/mol, XLogP of 4.20, 10 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-(3-methoxypropyl)butan-1-amine is sourced from PubChem (CID 2299297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).