4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile

C18H20N2O — CID 60889996

IUPAC4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
SMILESCNC(C)c1cc(C)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O/c1-13-4-9-18(17(10-13)14(2)20-3)21-12-16-7-5-15(11-19)6-8-16/h4-10,14,20H,12H2,1-3H3
InChIKeyUJFMNMODNQTHJI-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.73
Rot. Bonds5

About 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile

4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile (PubChem CID 60889996) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
PubChem CID60889996
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
SMILESCNC(C)c1cc(C)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O/c1-13-4-9-18(17(10-13)14(2)20-3)21-12-16-7-5-15(11-19)6-8-16/h4-10,14,20H,12H2,1-3H3
InChIKeyUJFMNMODNQTHJI-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 43505135
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624
N-methyl-1-[5-methyl-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]ethanamine
CID 102880374
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103
N-methyl-1-[5-methyl-2-(1,2-oxazol-4-ylmethoxy)phenyl]ethanamine
CID 60870572
N-methyl-1-[5-methyl-2-(2-methylpropoxy)phenyl]ethanamine
CID 43505072
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
1-[2-[(2,6-dichlorophenyl)methoxy]-5-methylphenyl]-N-methylethanamine
CID 63499730
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile (CID 60889996) is 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile is CNC(C)c1cc(C)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile?
The InChIKey is UJFMNMODNQTHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-4-9-18(17(10-13)14(2)20-3)21-12-16-7-5-15(11-19)6-8-16/h4-10,14,20H,12H2,1-3H3.
What are the key properties of 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile?
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60889996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).