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

C16H17BrFNO — CID 43195257

IUPAC4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol
SMILESCCC(NCc1ccccc1F)c1cc(Br)ccc1O
InChIInChI=1S/C16H17BrFNO/c1-2-15(13-9-12(17)7-8-16(13)20)19-10-11-5-3-4-6-14(11)18/h3-9,15,19-20H,2,10H2,1H3
InChIKeyURMOULTXHALTRW-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.53
Rot. Bonds5

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

4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol (PubChem CID 43195257) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol
PubChem CID43195257
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol
SMILESCCC(NCc1ccccc1F)c1cc(Br)ccc1O
InChIInChI=1S/C16H17BrFNO/c1-2-15(13-9-12(17)7-8-16(13)20)19-10-11-5-3-4-6-14(11)18/h3-9,15,19-20H,2,10H2,1H3
InChIKeyURMOULTXHALTRW-UHFFFAOYSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.53
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 16037872
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CID 1371695
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CID 4455795
CID 4455795
CID 16196867
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CID 28449746
CID 28449746
CID 118725723
CID 118725723
CID 118725726
CID 118725726
CID 118725729
CID 118725729
CID 134131682
CID 134131682
CID 134133176
CID 134133176

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol (CID 43195257) is 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol is CCC(NCc1ccccc1F)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol?
The InChIKey is URMOULTXHALTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-15(13-9-12(17)7-8-16(13)20)19-10-11-5-3-4-6-14(11)18/h3-9,15,19-20H,2,10H2,1H3.
What are the key properties of 4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol?
4-bromo-2-[1-[(2-fluorophenyl)methylamino]propyl]phenol has a molecular weight of 338.22 g/mol, XLogP of 4.53, 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-[(2-fluorophenyl)methylamino]propyl]phenol is sourced from PubChem (CID 43195257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).