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

C15H23NO3 — CID 135043433

IUPAC2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CCO)O1
InChIInChI=1S/C15H23NO3/c1-15(2)18-13(8-9-17)14(19-15)11-16-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyIXVMDVCBRREIMH-KGLIPLIRSA-N
MW265.35 g/mol
LogP1.68
Rot. Bonds6

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

2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 135043433) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID135043433
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CCO)O1
InChIInChI=1S/C15H23NO3/c1-15(2)18-13(8-9-17)14(19-15)11-16-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyIXVMDVCBRREIMH-KGLIPLIRSA-N
XLogP1.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 135043433) is 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CCO)O1.
What is the InChIKey of 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is IXVMDVCBRREIMH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2)18-13(8-9-17)14(19-15)11-16-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 265.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 135043433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).