4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol

C17H20FNO — CID 45183386

IUPAC4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol
SMILESCC(C)CNCc1cc(-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C17H20FNO/c1-12(2)10-19-11-15-9-14(5-8-17(15)20)13-3-6-16(18)7-4-13/h3-9,12,19-20H,10-11H2,1-2H3
InChIKeyUZHMLQNYXQKIRV-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.94
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol

4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol (PubChem CID 45183386) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol
PubChem CID45183386
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol
SMILESCC(C)CNCc1cc(-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C17H20FNO/c1-12(2)10-19-11-15-9-14(5-8-17(15)20)13-3-6-16(18)7-4-13/h3-9,12,19-20H,10-11H2,1-2H3
InChIKeyUZHMLQNYXQKIRV-UHFFFAOYSA-N
XLogP3.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol?
The IUPAC name of 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol (CID 45183386) is 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol is CC(C)CNCc1cc(-c2ccc(F)cc2)ccc1O.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol?
The InChIKey is UZHMLQNYXQKIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-12(2)10-19-11-15-9-14(5-8-17(15)20)13-3-6-16(18)7-4-13/h3-9,12,19-20H,10-11H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol?
4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol has a molecular weight of 273.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(2-methylpropylamino)methyl]phenol is sourced from PubChem (CID 45183386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).