2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile

C14H19FN2O — CID 107114854

IUPAC2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
SMILESCC(C)COCCNCc1cccc(C#N)c1F
InChIInChI=1S/C14H19FN2O/c1-11(2)10-18-7-6-17-9-13-5-3-4-12(8-16)14(13)15/h3-5,11,17H,6-7,9-10H2,1-2H3
InChIKeyJGJIKEDOKFDQMT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.46
Rot. Bonds7

About 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile

2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile (PubChem CID 107114854) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
PubChem CID107114854
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
SMILESCC(C)COCCNCc1cccc(C#N)c1F
InChIInChI=1S/C14H19FN2O/c1-11(2)10-18-7-6-17-9-13-5-3-4-12(8-16)14(13)15/h3-5,11,17H,6-7,9-10H2,1-2H3
InChIKeyJGJIKEDOKFDQMT-UHFFFAOYSA-N
XLogP2.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
CID 107115263
3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile
CID 106401470
3-[2-(ethylamino)ethoxymethyl]-2-fluorobenzonitrile
CID 107118720
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-(2-methylpropoxy)-N-[(2-methyl-3-pyridinyl)methyl]ethanamine;hydrochloride
CID 115611278
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584563

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile (CID 107114854) is 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile is CC(C)COCCNCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
The InChIKey is JGJIKEDOKFDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-11(2)10-18-7-6-17-9-13-5-3-4-12(8-16)14(13)15/h3-5,11,17H,6-7,9-10H2,1-2H3.
What are the key properties of 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile?
2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).