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

C21H30NO+ — CID 23781

IUPAC1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
SMILESCC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H30NO/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/q+1
InChIKeyWAPORKHZXDDVDW-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.53
Rot. Bonds8

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

1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium (PubChem CID 23781) has the molecular formula C21H30NO+ and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium.

Molecular Properties

Compound Name1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
PubChem CID23781
Molecular FormulaC21H30NO+
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Name1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
SMILESCC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H30NO/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/q+1
InChIKeyWAPORKHZXDDVDW-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
CID 23780
2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
CID 4117707
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
(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-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide
CID 18528173
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?
The IUPAC name of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium (CID 23781) is 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium.
What is the SMILES notation for 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium?
The canonical SMILES for 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium is CC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium?
The InChIKey is WAPORKHZXDDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO/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/q+1.
What are the key properties of 1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium?
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium has a molecular weight of 312.48 g/mol, XLogP of 4.53, 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 is sourced from PubChem (CID 23781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).