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

C14H22BrNO2 — CID 2582760

IUPAC4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCOc1ccc(Br)cc1C
InChIInChI=1S/C14H22BrNO2/c1-12-11-13(15)5-6-14(12)18-9-4-3-7-16-8-10-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyGQYQARJPAMYJJJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.15
Rot. Bonds9

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

4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 2582760) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine
PubChem CID2582760
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCOc1ccc(Br)cc1C
InChIInChI=1S/C14H22BrNO2/c1-12-11-13(15)5-6-14(12)18-9-4-3-7-16-8-10-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyGQYQARJPAMYJJJ-UHFFFAOYSA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.15
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-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine (CID 2582760) is 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCOc1ccc(Br)cc1C.
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is GQYQARJPAMYJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-12-11-13(15)5-6-14(12)18-9-4-3-7-16-8-10-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3.
What are the key properties of 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 2582760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).