3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine

C11H16BrNO — CID 2199627

IUPAC3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C11H16BrNO/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyUGVKCUMJVUFRSN-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.75
Rot. Bonds5

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

3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine (PubChem CID 2199627) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine
PubChem CID2199627
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C11H16BrNO/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyUGVKCUMJVUFRSN-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine (CID 2199627) is 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine is CNCCCOc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine?
The InChIKey is UGVKCUMJVUFRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine?
3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 2199627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).