4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol

C17H19BrFNO — CID 43095797

IUPAC4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol
SMILESCCC(NCCc1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrFNO/c1-2-16(15-11-13(18)5-8-17(15)21)20-10-9-12-3-6-14(19)7-4-12/h3-8,11,16,20-21H,2,9-10H2,1H3
InChIKeyBZSWHBPLTOUFCJ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.58
Rot. Bonds6

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

4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol (PubChem CID 43095797) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol
PubChem CID43095797
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol
SMILESCCC(NCCc1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrFNO/c1-2-16(15-11-13(18)5-8-17(15)21)20-10-9-12-3-6-14(19)7-4-12/h3-8,11,16,20-21H,2,9-10H2,1H3
InChIKeyBZSWHBPLTOUFCJ-UHFFFAOYSA-N
XLogP4.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol (CID 43095797) is 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol is CCC(NCCc1ccc(F)cc1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol?
The InChIKey is BZSWHBPLTOUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-16(15-11-13(18)5-8-17(15)21)20-10-9-12-3-6-14(19)7-4-12/h3-8,11,16,20-21H,2,9-10H2,1H3.
What are the key properties of 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol?
4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol has a molecular weight of 352.25 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[2-(4-fluorophenyl)ethylamino]propyl]phenol is sourced from PubChem (CID 43095797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).