2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile

C17H18N2O2 — CID 106787317

IUPAC2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCOc2ccccc2)ccc1C#N
InChIInChI=1S/C17H18N2O2/c1-20-17-11-14(7-8-15(17)12-18)13-19-9-10-21-16-5-3-2-4-6-16/h2-8,11,19H,9-10,13H2,1H3
InChIKeyXUPPCZIXXUCBRF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.74
Rot. Bonds7

About 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile

2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile (PubChem CID 106787317) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
PubChem CID106787317
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCOc2ccccc2)ccc1C#N
InChIInChI=1S/C17H18N2O2/c1-20-17-11-14(7-8-15(17)12-18)13-19-9-10-21-16-5-3-2-4-6-16/h2-8,11,19H,9-10,13H2,1H3
InChIKeyXUPPCZIXXUCBRF-UHFFFAOYSA-N
XLogP2.74
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
CID 65021861
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
4-[[2-(2-methoxyphenoxy)ethylamino]methyl]benzonitrile
CID 60676906
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-[[4-methoxy-3-(2-phenoxyethoxy)phenyl]methylamino]ethanol
CID 92928810

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile (CID 106787317) is 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile is COc1cc(CNCCOc2ccccc2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile?
The InChIKey is XUPPCZIXXUCBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-17-11-14(7-8-15(17)12-18)13-19-9-10-21-16-5-3-2-4-6-16/h2-8,11,19H,9-10,13H2,1H3.
What are the key properties of 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile?
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile is sourced from PubChem (CID 106787317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).