3-[(2-phenoxyethylamino)methyl]benzonitrile

C16H16N2O — CID 54940215

IUPAC3-[(2-phenoxyethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCOc2ccccc2)c1
InChIInChI=1S/C16H16N2O/c17-12-14-5-4-6-15(11-14)13-18-9-10-19-16-7-2-1-3-8-16/h1-8,11,18H,9-10,13H2
InChIKeyZBUUODZOWMXEOY-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.73
Rot. Bonds6

About 3-[(2-phenoxyethylamino)methyl]benzonitrile

3-[(2-phenoxyethylamino)methyl]benzonitrile (PubChem CID 54940215) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(2-phenoxyethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-phenoxyethylamino)methyl]benzonitrile
PubChem CID54940215
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[(2-phenoxyethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCOc2ccccc2)c1
InChIInChI=1S/C16H16N2O/c17-12-14-5-4-6-15(11-14)13-18-9-10-19-16-7-2-1-3-8-16/h1-8,11,18H,9-10,13H2
InChIKeyZBUUODZOWMXEOY-UHFFFAOYSA-N
XLogP2.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.73
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

3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenoxyethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(2-phenoxyethylamino)methyl]benzonitrile (CID 54940215) is 3-[(2-phenoxyethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-phenoxyethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-phenoxyethylamino)methyl]benzonitrile is N#Cc1cccc(CNCCOc2ccccc2)c1.
What is the InChIKey of 3-[(2-phenoxyethylamino)methyl]benzonitrile?
The InChIKey is ZBUUODZOWMXEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-12-14-5-4-6-15(11-14)13-18-9-10-19-16-7-2-1-3-8-16/h1-8,11,18H,9-10,13H2.
What are the key properties of 3-[(2-phenoxyethylamino)methyl]benzonitrile?
3-[(2-phenoxyethylamino)methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenoxyethylamino)methyl]benzonitrile is sourced from PubChem (CID 54940215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).