2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride

C21H31ClN2O2 — CID 23460356

IUPAC2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride
SMILESCCc1ccc(C[N+](C)(C)CCNc2cc(OC)ccc2OC)cc1.[Cl-]
InChIInChI=1S/C21H31N2O2.ClH/c1-6-17-7-9-18(10-8-17)16-23(2,3)14-13-22-20-15-19(24-4)11-12-21(20)25-5;/h7-12,15,22H,6,13-14,16H2,1-5H3;1H/q+1;/p-1
InChIKeyXYAOJAVMVSEATN-UHFFFAOYSA-M
MW378.94 g/mol
LogP0.96
Rot. Bonds9

About 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride

2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride (PubChem CID 23460356) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Name2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride
PubChem CID23460356
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride
SMILESCCc1ccc(C[N+](C)(C)CCNc2cc(OC)ccc2OC)cc1.[Cl-]
InChIInChI=1S/C21H31N2O2.ClH/c1-6-17-7-9-18(10-8-17)16-23(2,3)14-13-22-20-15-19(24-4)11-12-21(20)25-5;/h7-12,15,22H,6,13-14,16H2,1-5H3;1H/q+1;/p-1
InChIKeyXYAOJAVMVSEATN-UHFFFAOYSA-M
XLogP0.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54797025
3-(2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 109022353
2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471918
N-[(4-butoxyphenyl)methyl]-2,5-dimethoxyaniline
CID 54797069
5-ethyl-2-methoxy-N-(2-methoxyethyl)aniline
CID 98783313
2-(5-ethyl-2-methoxyanilino)ethanethiol
CID 115223657
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
N-(2-chloroethyl)-5-ethyl-2-methoxyaniline
CID 115214591
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
2,5-dimethoxy-N-(3-methoxy-3-methylbutyl)aniline
CID 103033084
N'-(2,5-dimethoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806144
2,5-dimethoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 28543653

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride?
The IUPAC name of 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride (CID 23460356) is 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride?
The canonical SMILES for 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride is CCc1ccc(C[N+](C)(C)CCNc2cc(OC)ccc2OC)cc1.[Cl-].
What is the InChIKey of 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride?
The InChIKey is XYAOJAVMVSEATN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N2O2.ClH/c1-6-17-7-9-18(10-8-17)16-23(2,3)14-13-22-20-15-19(24-4)11-12-21(20)25-5;/h7-12,15,22H,6,13-14,16H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride?
2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride has a molecular weight of 378.94 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyanilino)ethyl-[(4-ethylphenyl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 23460356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).