3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine

C13H18BrNO — CID 2297053

IUPAC3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C13H18BrNO/c1-3-7-15-8-4-9-16-13-6-5-11(2)10-12(13)14/h3,5-6,10,15H,1,4,7-9H2,2H3
InChIKeyJATNEHSVKGZOHR-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.30
Rot. Bonds7

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

3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine (PubChem CID 2297053) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine
PubChem CID2297053
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C13H18BrNO/c1-3-7-15-8-4-9-16-13-6-5-11(2)10-12(13)14/h3,5-6,10,15H,1,4,7-9H2,2H3
InChIKeyJATNEHSVKGZOHR-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine (CID 2297053) is 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine is C=CCNCCCOc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine?
The InChIKey is JATNEHSVKGZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-7-15-8-4-9-16-13-6-5-11(2)10-12(13)14/h3,5-6,10,15H,1,4,7-9H2,2H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine?
3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.30, 7 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-prop-2-enylpropan-1-amine is sourced from PubChem (CID 2297053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).