2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide

C20H27ClINO — CID 18528173

IUPAC2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCOc1ccccc1Cc1ccc(Cl)cc1.[I-]
InChIInChI=1S/C20H27ClNO.HI/c1-4-22(3,5-2)14-15-23-20-9-7-6-8-18(20)16-17-10-12-19(21)13-11-17;/h6-13H,4-5,14-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGSKVGTRZNGHOSQ-UHFFFAOYSA-M
MW459.80 g/mol
LogP1.80
Rot. Bonds8

About 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide

2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide (PubChem CID 18528173) has the molecular formula C20H27ClINO and a molecular weight of 459.80 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide
PubChem CID18528173
Molecular FormulaC20H27ClINO
Molecular Weight459.80 g/mol
Exact Mass459.08
IUPAC Name2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCOc1ccccc1Cc1ccc(Cl)cc1.[I-]
InChIInChI=1S/C20H27ClNO.HI/c1-4-22(3,5-2)14-15-23-20-9-7-6-8-18(20)16-17-10-12-19(21)13-11-17;/h6-13H,4-5,14-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGSKVGTRZNGHOSQ-UHFFFAOYSA-M
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethoxy)-2-[(4-chlorophenyl)methyl]benzene
CID 56925902
2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
CID 4117707
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
CID 23780
1-chloro-4-[[2-(trifluoromethoxy)phenyl]methyl]benzene
CID 141398456
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
CID 23781
2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
2-[(4-chlorophenyl)methyl]aniline
CID 18412139
N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine
CID 12660349
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethylphenoxy)ethyl]urea
CID 112971684
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717038
(4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141131620

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide (CID 18528173) is 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCOc1ccccc1Cc1ccc(Cl)cc1.[I-].
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide?
The InChIKey is GSKVGTRZNGHOSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27ClNO.HI/c1-4-22(3,5-2)14-15-23-20-9-7-6-8-18(20)16-17-10-12-19(21)13-11-17;/h6-13H,4-5,14-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide?
2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide has a molecular weight of 459.80 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide is sourced from PubChem (CID 18528173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).