4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol

C17H19BrFNO — CID 43565917

IUPAC4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol
SMILESCCC(NCCc1cccc(F)c1)c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrFNO/c1-2-16(15-11-13(18)6-7-17(15)21)20-9-8-12-4-3-5-14(19)10-12/h3-7,10-11,16,20-21H,2,8-9H2,1H3
InChIKeyDSUYGNFZUGICIW-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.58
Rot. Bonds6

About 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol

4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol (PubChem CID 43565917) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol
PubChem CID43565917
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol
SMILESCCC(NCCc1cccc(F)c1)c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrFNO/c1-2-16(15-11-13(18)6-7-17(15)21)20-9-8-12-4-3-5-14(19)10-12/h3-7,10-11,16,20-21H,2,8-9H2,1H3
InChIKeyDSUYGNFZUGICIW-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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Related Compounds

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CID 3669487
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CID 16196867
2-[[2-(2-Fluorophenyl)ethylamino]methyl]phenol
CID 28449746
2-[(1-Adamantylmethylamino)methyl]-4-bromo-phenol
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2-[(1-Adamantylmethylamino)methyl]-4-bromo-6-fluoro-phenol
CID 118725729
2-[[3-(2-Fluorophenyl)propylamino]methyl]phenol
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CID 134133176

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol (CID 43565917) is 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol is CCC(NCCc1cccc(F)c1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol?
The InChIKey is DSUYGNFZUGICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-16(15-11-13(18)6-7-17(15)21)20-9-8-12-4-3-5-14(19)10-12/h3-7,10-11,16,20-21H,2,8-9H2,1H3.
What are the key properties of 4-bromo-2-[1-[2-(3-fluorophenyl)ethylamino]propyl]phenol?
4-bromo-2-[1-[2-(3-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-(3-fluorophenyl)ethylamino]propyl]phenol is sourced from PubChem (CID 43565917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).