2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride

C20H26ClNO — CID 26827

IUPAC2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCO[C@@H]1c2ccccc2C[C@H]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO.ClH/c1-21(2)12-13-22-20-18(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)20;/h3-11,18,20H,12-15H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyWLVUMWRUEXFIKN-VDWUQFQWSA-N
MW331.89 g/mol
LogP-0.69
Rot. Bonds6

About 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride

2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride (PubChem CID 26827) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride
PubChem CID26827
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCO[C@@H]1c2ccccc2C[C@H]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO.ClH/c1-21(2)12-13-22-20-18(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)20;/h3-11,18,20H,12-15H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyWLVUMWRUEXFIKN-VDWUQFQWSA-N
XLogP-0.69
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride?
The IUPAC name of 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride (CID 26827) is 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride?
The canonical SMILES for 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride is C[NH+](C)CCO[C@@H]1c2ccccc2C[C@H]1Cc1ccccc1.[Cl-].
What is the InChIKey of 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride?
The InChIKey is WLVUMWRUEXFIKN-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H25NO.ClH/c1-21(2)12-13-22-20-18(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)20;/h3-11,18,20H,12-15H2,1-2H3;1H/t18-,20+;/m1./s1.
What are the key properties of 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride?
2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride has a molecular weight of 331.89 g/mol, XLogP of -0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium chloride is sourced from PubChem (CID 26827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).