4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol

C15H24BrNO3 — CID 79547688

IUPAC4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
SMILESCCOC(CNC(CC)c1cc(Br)ccc1O)OCC
InChIInChI=1S/C15H24BrNO3/c1-4-13(12-9-11(16)7-8-14(12)18)17-10-15(19-5-2)20-6-3/h7-9,13,15,17-18H,4-6,10H2,1-3H3
InChIKeyQMBMHAFDFMHOOQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.59
Rot. Bonds9

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

4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol (PubChem CID 79547688) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
PubChem CID79547688
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
SMILESCCOC(CNC(CC)c1cc(Br)ccc1O)OCC
InChIInChI=1S/C15H24BrNO3/c1-4-13(12-9-11(16)7-8-14(12)18)17-10-15(19-5-2)20-6-3/h7-9,13,15,17-18H,4-6,10H2,1-3H3
InChIKeyQMBMHAFDFMHOOQ-UHFFFAOYSA-N
XLogP3.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
1-(4-bromophenyl)-N-(2,2-diethoxyethyl)propan-1-amine
CID 79548028
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
CID 104924511
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
CID 104925227
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol (CID 79547688) is 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol is CCOC(CNC(CC)c1cc(Br)ccc1O)OCC.
What is the InChIKey of 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol?
The InChIKey is QMBMHAFDFMHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-4-13(12-9-11(16)7-8-14(12)18)17-10-15(19-5-2)20-6-3/h7-9,13,15,17-18H,4-6,10H2,1-3H3.
What are the key properties of 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol?
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol has a molecular weight of 346.27 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol is sourced from PubChem (CID 79547688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).