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

C17H19BrFNO — CID 43104393

IUPAC4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol
SMILESCCC(NC(C)c1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrFNO/c1-3-16(15-10-13(18)6-9-17(15)21)20-11(2)12-4-7-14(19)8-5-12/h4-11,16,20-21H,3H2,1-2H3
InChIKeyFSUPSTJPFAJQMX-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.10
Rot. Bonds5

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

4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol (PubChem CID 43104393) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol
PubChem CID43104393
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol
SMILESCCC(NC(C)c1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrFNO/c1-3-16(15-10-13(18)6-9-17(15)21)20-11(2)12-4-7-14(19)8-5-12/h4-11,16,20-21H,3H2,1-2H3
InChIKeyFSUPSTJPFAJQMX-UHFFFAOYSA-N
XLogP5.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.10
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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Related Compounds

2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
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4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
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4-{3-[(4-Bromobenzyl)amino]butyl}phenol
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N-(5-bromo-2-methoxybenzyl)-1-phenylethanamine
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2-[(1-Phenylpropan-2-ylamino)methyl]phenol;hydrochloride
CID 16196867
2-[[2-(2-Fluorophenyl)ethylamino]methyl]phenol
CID 28449746
2-[(1-Adamantylmethylamino)methyl]-4-bromo-phenol
CID 118725723
2-[1-(1-Adamantylmethylamino)ethyl]-4-bromo-phenol
CID 118725726
2-[(1-Adamantylmethylamino)methyl]-4-bromo-6-fluoro-phenol
CID 118725729
2-[[3-(2-Fluorophenyl)propylamino]methyl]phenol
CID 134131682
2-[3-[(3-Fluorophenyl)methylamino]propyl]phenol
CID 134133176

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol (CID 43104393) is 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol is CCC(NC(C)c1ccc(F)cc1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol?
The InChIKey is FSUPSTJPFAJQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-16(15-10-13(18)6-9-17(15)21)20-11(2)12-4-7-14(19)8-5-12/h4-11,16,20-21H,3H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol?
4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol has a molecular weight of 352.25 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol is sourced from PubChem (CID 43104393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).