N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine

C16H27FN2O — CID 114524923

IUPACN-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(F)c1OCCCN(C)C
InChIInChI=1S/C16H27FN2O/c1-13(2)11-18-12-14-7-5-8-15(17)16(14)20-10-6-9-19(3)4/h5,7-8,13,18H,6,9-12H2,1-4H3
InChIKeyVQEKZRMLOUMLHU-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.90
Rot. Bonds9

About N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine

N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114524923) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID114524923
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC NameN-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(F)c1OCCCN(C)C
InChIInChI=1S/C16H27FN2O/c1-13(2)11-18-12-14-7-5-8-15(17)16(14)20-10-6-9-19(3)4/h5,7-8,13,18H,6,9-12H2,1-4H3
InChIKeyVQEKZRMLOUMLHU-UHFFFAOYSA-N
XLogP2.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 115955301
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 115955266
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 115955331
1-[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]propan-2-amine
CID 114526348
N-[[2-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057630
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 112610784
2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610813
N-[[3-fluoro-2-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112610806
1,1,1-trifluoro-3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 115955288
N-[[3-fluoro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 115955351
1-ethoxy-3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 115955302
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine (CID 114524923) is N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(F)c1OCCCN(C)C.
What is the InChIKey of N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is VQEKZRMLOUMLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-13(2)11-18-12-14-7-5-8-15(17)16(14)20-10-6-9-19(3)4/h5,7-8,13,18H,6,9-12H2,1-4H3.
What are the key properties of N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 282.40 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114524923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).