3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine

C13H20BrNO2 — CID 2298401

IUPAC3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-11-4-5-13(12(14)10-11)17-8-3-6-15-7-9-16-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyUCMJGCORGIOBER-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.76
Rot. Bonds8

About 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine

3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 2298401) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
PubChem CID2298401
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-11-4-5-13(12(14)10-11)17-8-3-6-15-7-9-16-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyUCMJGCORGIOBER-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.76
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 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine (CID 2298401) is 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCOc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is UCMJGCORGIOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-11-4-5-13(12(14)10-11)17-8-3-6-15-7-9-16-2/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine?
3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 2298401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).