4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol

C12H18BrNO2 — CID 43190151

IUPAC4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
SMILESCCC(NCCOC)c1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO2/c1-3-11(14-6-7-16-2)10-8-9(13)4-5-12(10)15/h4-5,8,11,14-15H,3,6-7H2,1-2H3
InChIKeySPLVTWAEMZTXRV-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.84
Rot. Bonds6

About 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol

4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol (PubChem CID 43190151) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
PubChem CID43190151
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
SMILESCCC(NCCOC)c1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO2/c1-3-11(14-6-7-16-2)10-8-9(13)4-5-12(10)15/h4-5,8,11,14-15H,3,6-7H2,1-2H3
InChIKeySPLVTWAEMZTXRV-UHFFFAOYSA-N
XLogP2.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
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4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol (CID 43190151) is 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol is CCC(NCCOC)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol?
The InChIKey is SPLVTWAEMZTXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-3-11(14-6-7-16-2)10-8-9(13)4-5-12(10)15/h4-5,8,11,14-15H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol?
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol has a molecular weight of 288.19 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol is sourced from PubChem (CID 43190151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).