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

C16H17BrFNO — CID 43123237

IUPAC4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
SMILESCCC(NCc1cccc(F)c1)c1cc(Br)ccc1O
InChIInChI=1S/C16H17BrFNO/c1-2-15(14-9-12(17)6-7-16(14)20)19-10-11-4-3-5-13(18)8-11/h3-9,15,19-20H,2,10H2,1H3
InChIKeyOTGBMXPWBAOMQD-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.53
Rot. Bonds5

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

4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol (PubChem CID 43123237) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
PubChem CID43123237
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
SMILESCCC(NCc1cccc(F)c1)c1cc(Br)ccc1O
InChIInChI=1S/C16H17BrFNO/c1-2-15(14-9-12(17)6-7-16(14)20)19-10-11-4-3-5-13(18)8-11/h3-9,15,19-20H,2,10H2,1H3
InChIKeyOTGBMXPWBAOMQD-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

4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol
CID 16783553
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
(1R)-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 28970329
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-bromo-2-[1-(3-ethylanilino)propyl]phenol
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4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
CID 43110575
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol
CID 43097149
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
1-[(3-fluorophenyl)methylamino]propan-1-ol
CID 90777297
4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
CID 81169879
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol (CID 43123237) is 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol is CCC(NCc1cccc(F)c1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol?
The InChIKey is OTGBMXPWBAOMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-15(14-9-12(17)6-7-16(14)20)19-10-11-4-3-5-13(18)8-11/h3-9,15,19-20H,2,10H2,1H3.
What are the key properties of 4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol?
4-bromo-2-[1-[(3-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-[(3-fluorophenyl)methylamino]propyl]phenol is sourced from PubChem (CID 43123237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).