2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile

C13H17FN2O — CID 103758430

IUPAC2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
SMILESCOCCCN(C)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2O/c1-16(6-3-7-17-2)10-11-4-5-13(14)12(8-11)9-15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyQMXIWRMVGUFCOU-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.17
Rot. Bonds6

About 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile

2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile (PubChem CID 103758430) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
PubChem CID103758430
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
SMILESCOCCCN(C)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2O/c1-16(6-3-7-17-2)10-11-4-5-13(14)12(8-11)9-15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyQMXIWRMVGUFCOU-UHFFFAOYSA-N
XLogP2.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
2-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzonitrile
CID 103758567
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229
2-bromo-4-[[3-methoxypropyl(methyl)amino]methyl]phenol
CID 82979793
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile (CID 103758430) is 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile is COCCCN(C)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile?
The InChIKey is QMXIWRMVGUFCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-16(6-3-7-17-2)10-11-4-5-13(14)12(8-11)9-15/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile?
2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 103758430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).