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

C13H19BrClNO — CID 2922575

IUPAC3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride
SMILESC=CCNCCCOc1ccc(C)cc1Br.Cl
InChIInChI=1S/C13H18BrNO.ClH/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;1H
InChIKeyIOGYORRPLHBOIQ-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.72
Rot. Bonds7

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

3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride (PubChem CID 2922575) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride
PubChem CID2922575
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride
SMILESC=CCNCCCOc1ccc(C)cc1Br.Cl
InChIInChI=1S/C13H18BrNO.ClH/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;1H
InChIKeyIOGYORRPLHBOIQ-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.72
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;hydrochloride?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride (CID 2922575) is 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride is C=CCNCCCOc1ccc(C)cc1Br.Cl.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride?
The InChIKey is IOGYORRPLHBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.ClH/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;1H.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride?
3-(2-bromo-4-methylphenoxy)-N-prop-2-enylpropan-1-amine;hydrochloride has a molecular weight of 320.66 g/mol, XLogP of 3.72, 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;hydrochloride is sourced from PubChem (CID 2922575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).