cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium

C15H23N2O+ — CID 21333855

IUPACcyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCC[N+](CC)(CC#N)CCOc1cccc(C)c1
InChIInChI=1S/C15H23N2O/c1-4-17(5-2,10-9-16)11-12-18-15-8-6-7-14(3)13-15/h6-8,13H,4-5,10-12H2,1-3H3/q+1
InChIKeyFSKJBUGEAOTHBL-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.75
Rot. Bonds7

About cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium

cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium (PubChem CID 21333855) has the molecular formula C15H23N2O+ and a molecular weight of 247.36 g/mol. Its IUPAC name is cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Namecyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
PubChem CID21333855
Molecular FormulaC15H23N2O+
Molecular Weight247.36 g/mol
Exact Mass247.18
IUPAC Namecyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCC[N+](CC)(CC#N)CCOc1cccc(C)c1
InChIInChI=1S/C15H23N2O/c1-4-17(5-2,10-9-16)11-12-18-15-8-6-7-14(3)13-15/h6-8,13H,4-5,10-12H2,1-3H3/q+1
InChIKeyFSKJBUGEAOTHBL-UHFFFAOYSA-N
XLogP2.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 20828996
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile
CID 82531246
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
2-[benzoyl(methyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 157279013
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
1-methyl-3-pentadecoxybenzene
CID 154641822

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
The IUPAC name of cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium (CID 21333855) is cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium.
What is the SMILES notation for cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
The canonical SMILES for cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium is CC[N+](CC)(CC#N)CCOc1cccc(C)c1.
What is the InChIKey of cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
The InChIKey is FSKJBUGEAOTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O/c1-4-17(5-2,10-9-16)11-12-18-15-8-6-7-14(3)13-15/h6-8,13H,4-5,10-12H2,1-3H3/q+1.
What are the key properties of cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium?
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium has a molecular weight of 247.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 21333855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).