5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile

C15H22N2O — CID 54966103

IUPAC5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
SMILESCNC(C)c1cc(C)ccc1OCCCCC#N
InChIInChI=1S/C15H22N2O/c1-12-7-8-15(14(11-12)13(2)17-3)18-10-6-4-5-9-16/h7-8,11,13,17H,4-6,10H2,1-3H3
InChIKeyVNYVLTHECIBBOT-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.35
Rot. Bonds7

About 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile

5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile (PubChem CID 54966103) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
PubChem CID54966103
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
SMILESCNC(C)c1cc(C)ccc1OCCCCC#N
InChIInChI=1S/C15H22N2O/c1-12-7-8-15(14(11-12)13(2)17-3)18-10-6-4-5-9-16/h7-8,11,13,17H,4-6,10H2,1-3H3
InChIKeyVNYVLTHECIBBOT-UHFFFAOYSA-N
XLogP3.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.35
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

2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
CID 106708794
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
CID 78936428
N-methyl-1-[5-methyl-2-(2-methylpropoxy)phenyl]ethanamine
CID 43505072
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
CID 60889996
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile
CID 63640292
N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116615019
N-methyl-1-[5-methyl-2-(2-methylbutoxy)phenyl]ethanamine
CID 62103815
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
CID 43183220
2-[2-[1-(ethylamino)ethyl]-4-methylphenoxy]acetonitrile
CID 60887297

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile (CID 54966103) is 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile is CNC(C)c1cc(C)ccc1OCCCCC#N.
What is the InChIKey of 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
The InChIKey is VNYVLTHECIBBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-7-8-15(14(11-12)13(2)17-3)18-10-6-4-5-9-16/h7-8,11,13,17H,4-6,10H2,1-3H3.
What are the key properties of 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile is sourced from PubChem (CID 54966103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).