2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol

C21H27NO3 — CID 71220848

IUPAC2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol
SMILESCC1(C)O[C@@H](CN(CCO)Cc2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H27NO3/c1-21(2)24-19(20(25-21)18-11-7-4-8-12-18)16-22(13-14-23)15-17-9-5-3-6-10-17/h3-12,19-20,23H,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyOJKOIJIODBVGEV-VQTJNVASSA-N
MW341.45 g/mol
LogP3.37
Rot. Bonds7

About 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol

2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol (PubChem CID 71220848) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol
PubChem CID71220848
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol
SMILESCC1(C)O[C@@H](CN(CCO)Cc2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H27NO3/c1-21(2)24-19(20(25-21)18-11-7-4-8-12-18)16-22(13-14-23)15-17-9-5-3-6-10-17/h3-12,19-20,23H,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyOJKOIJIODBVGEV-VQTJNVASSA-N
XLogP3.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol (CID 71220848) is 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol is CC1(C)O[C@@H](CN(CCO)Cc2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol?
The InChIKey is OJKOIJIODBVGEV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2)24-19(20(25-21)18-11-7-4-8-12-18)16-22(13-14-23)15-17-9-5-3-6-10-17/h3-12,19-20,23H,13-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol?
2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol has a molecular weight of 341.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol is sourced from PubChem (CID 71220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).