[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium

C22H32N3O+ — CID 155694476

IUPAC[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccc(CN)cc1
InChIInChI=1S/C22H31N3O/c1-5-25(6-2,15-20-12-10-19(14-23)11-13-20)16-21(26)24-22-17(3)8-7-9-18(22)4/h7-13H,5-6,14-16,23H2,1-4H3/p+1
InChIKeyPHAMXZLEQHXZPJ-UHFFFAOYSA-O
MW354.52 g/mol
LogP3.76
Rot. Bonds8

About [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium

[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (PubChem CID 155694476) has the molecular formula C22H32N3O+ and a molecular weight of 354.52 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
PubChem CID155694476
Molecular FormulaC22H32N3O+
Molecular Weight354.52 g/mol
Exact Mass354.25
IUPAC Name[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccc(CN)cc1
InChIInChI=1S/C22H31N3O/c1-5-25(6-2,15-20-12-10-19(14-23)11-13-20)16-21(26)24-22-17(3)8-7-9-18(22)4/h7-13H,5-6,14-16,23H2,1-4H3/p+1
InChIKeyPHAMXZLEQHXZPJ-UHFFFAOYSA-O
XLogP3.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 15487
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide
CID 134249035
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
CID 87461534
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The IUPAC name of [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (CID 155694476) is [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.
What is the SMILES notation for [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The canonical SMILES for [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccc(CN)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The InChIKey is PHAMXZLEQHXZPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O/c1-5-25(6-2,15-20-12-10-19(14-23)11-13-20)16-21(26)24-22-17(3)8-7-9-18(22)4/h7-13H,5-6,14-16,23H2,1-4H3/p+1.
What are the key properties of [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium has a molecular weight of 354.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is sourced from PubChem (CID 155694476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).