2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride

C20H29ClN2O — CID 11393933

IUPAC2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride
SMILESCN(C)CC[N+](C)(C)Cc1ccc(OCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C20H29N2O.ClH/c1-21(2)14-15-22(3,4)16-18-10-12-20(13-11-18)23-17-19-8-6-5-7-9-19;/h5-13H,14-17H2,1-4H3;1H/q+1;/p-1
InChIKeyXPRCVTZYJOJRNM-UHFFFAOYSA-M
MW348.92 g/mol
LogP0.41
Rot. Bonds8

About 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride

2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride (PubChem CID 11393933) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride
PubChem CID11393933
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride
SMILESCN(C)CC[N+](C)(C)Cc1ccc(OCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C20H29N2O.ClH/c1-21(2)14-15-22(3,4)16-18-10-12-20(13-11-18)23-17-19-8-6-5-7-9-19;/h5-13H,14-17H2,1-4H3;1H/q+1;/p-1
InChIKeyXPRCVTZYJOJRNM-UHFFFAOYSA-M
XLogP0.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
N',N'-dimethyl-N-(4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 82096405
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
N',N'-dimethyl-N-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2966257
2-[2-(dimethylamino)ethylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 108994541
N,N-dimethyl-4-(4-phenylmethoxyphenyl)butan-2-amine
CID 19885180
N-chloro-N-ethyl-2-(4-phenylmethoxyphenyl)ethanamine
CID 89197006
[(2S)-2-(dimethylamino)-3-phenylpropyl]-dimethyl-[8-(4-phenylmethoxyphenoxy)octyl]azanium
CID 59989698
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride?
The IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride (CID 11393933) is 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride.
What is the SMILES notation for 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride?
The canonical SMILES for 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride is CN(C)CC[N+](C)(C)Cc1ccc(OCc2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride?
The InChIKey is XPRCVTZYJOJRNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N2O.ClH/c1-21(2)14-15-22(3,4)16-18-10-12-20(13-11-18)23-17-19-8-6-5-7-9-19;/h5-13H,14-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride?
2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride has a molecular weight of 348.92 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride is sourced from PubChem (CID 11393933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).