2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol

C13H21FN2O — CID 107701908

IUPAC2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol
SMILESCN(C)CCCN(C)Cc1cc(F)ccc1O
InChIInChI=1S/C13H21FN2O/c1-15(2)7-4-8-16(3)10-11-9-12(14)5-6-13(11)17/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyREKTZSBLRXGDSL-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.91
Rot. Bonds6

About 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol

2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol (PubChem CID 107701908) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol
PubChem CID107701908
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol
SMILESCN(C)CCCN(C)Cc1cc(F)ccc1O
InChIInChI=1S/C13H21FN2O/c1-15(2)7-4-8-16(3)10-11-9-12(14)5-6-13(11)17/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyREKTZSBLRXGDSL-UHFFFAOYSA-N
XLogP1.91
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[methyl(propyl)amino]methyl]phenol
CID 103947518
4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 82981356
2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 115349430
2-[3-(dimethylamino)propyl]-5-fluorophenol
CID 170865708
5-[(2,5-difluorophenyl)methyl-methylamino]pentan-2-one
CID 115236590
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
2-[[2-[(2-hydroxy-4,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,5-dimethylphenol
CID 15906156
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]ethanol
CID 62020447
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
4-fluoro-2-[[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]methyl]phenol
CID 56720245
4-fluoro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 107701864

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol (CID 107701908) is 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol is CN(C)CCCN(C)Cc1cc(F)ccc1O.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol?
The InChIKey is REKTZSBLRXGDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-15(2)7-4-8-16(3)10-11-9-12(14)5-6-13(11)17/h5-6,9,17H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol?
2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol has a molecular weight of 240.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 107701908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).