2-[3-[(3-fluorophenyl)methylamino]propyl]phenol

C16H18FNO — CID 134133176

IUPAC2-[3-[(3-fluorophenyl)methylamino]propyl]phenol
SMILESOc1ccccc1CCCNCc1cccc(F)c1
InChIInChI=1S/C16H18FNO/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)19/h1-3,5-6,8-9,11,18-19H,4,7,10,12H2
InChIKeyPAYQALSYAWXZMR-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.25
Rot. Bonds6

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

2-[3-[(3-fluorophenyl)methylamino]propyl]phenol (PubChem CID 134133176) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol.

Molecular Properties

Compound Name2-[3-[(3-fluorophenyl)methylamino]propyl]phenol
PubChem CID134133176
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name2-[3-[(3-fluorophenyl)methylamino]propyl]phenol
SMILESOc1ccccc1CCCNCc1cccc(F)c1
InChIInChI=1S/C16H18FNO/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)19/h1-3,5-6,8-9,11,18-19H,4,7,10,12H2
InChIKeyPAYQALSYAWXZMR-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol?
The IUPAC name of 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol (CID 134133176) is 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol.
What is the SMILES notation for 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol?
The canonical SMILES for 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol is Oc1ccccc1CCCNCc1cccc(F)c1.
What is the InChIKey of 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol?
The InChIKey is PAYQALSYAWXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)19/h1-3,5-6,8-9,11,18-19H,4,7,10,12H2.
What are the key properties of 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol?
2-[3-[(3-fluorophenyl)methylamino]propyl]phenol has a molecular weight of 259.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenyl)methylamino]propyl]phenol is sourced from PubChem (CID 134133176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).