1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide

C21H30INO — CID 23780

IUPAC1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1.[I-]
InChIInChI=1S/C21H30NO.HI/c1-5-22(4,6-2)18(3)17-23-21-15-11-10-14-20(21)16-19-12-8-7-9-13-19;/h7-15,18H,5-6,16-17H2,1-4H3;1H/q+1;/p-1
InChIKeySXXBSHKEMPRZDI-UHFFFAOYSA-M
MW439.38 g/mol
LogP1.54
Rot. Bonds8

About 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide

1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide (PubChem CID 23780) has the molecular formula C21H30INO and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
PubChem CID23780
Molecular FormulaC21H30INO
Molecular Weight439.38 g/mol
Exact Mass439.14
IUPAC Name1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1.[I-]
InChIInChI=1S/C21H30NO.HI/c1-5-22(4,6-2)18(3)17-23-21-15-11-10-14-20(21)16-19-12-8-7-9-13-19;/h7-15,18H,5-6,16-17H2,1-4H3;1H/q+1;/p-1
InChIKeySXXBSHKEMPRZDI-UHFFFAOYSA-M
XLogP1.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 51.54
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-benzylphenoxy)propan-2-yl-diethyl-methylazanium
CID 23781
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
CID 4117707
2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide
CID 18528173
(2R)-1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]-2-methylpiperidine
CID 168859772
1-[1-(2-benzylphenoxy)propan-2-yl]-2-methylpiperidine;hydrochloride
CID 169088627
1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate
CID 139596027
1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
CID 76969563
1-benzyl-2-propan-2-ylbenzene
CID 13215617
2-(2-benzylphenoxy)-N-(2-methylpropyl)acetamide
CID 112779271
methyl 2-(2-benzylphenoxy)acetate
CID 43237517

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide?
The IUPAC name of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide (CID 23780) is 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide.
What is the SMILES notation for 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide?
The canonical SMILES for 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide is CC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1.[I-].
What is the InChIKey of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide?
The InChIKey is SXXBSHKEMPRZDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30NO.HI/c1-5-22(4,6-2)18(3)17-23-21-15-11-10-14-20(21)16-19-12-8-7-9-13-19;/h7-15,18H,5-6,16-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide?
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide has a molecular weight of 439.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide is sourced from PubChem (CID 23780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).