(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol

C15H23NO4 — CID 122455224

IUPAC(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol
SMILESCc1ccc(OC[C@H]2COC(C)(C)O2)cc1[C@H](O)CN
InChIInChI=1S/C15H23NO4/c1-10-4-5-11(6-13(10)14(17)7-16)18-8-12-9-19-15(2,3)20-12/h4-6,12,14,17H,7-9,16H2,1-3H3/t12-,14+/m0/s1
InChIKeyXUEMRISHFIDCSN-GXTWGEPZSA-N
MW281.35 g/mol
LogP1.52
Rot. Bonds5

About (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol

(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol (PubChem CID 122455224) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol
PubChem CID122455224
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol
SMILESCc1ccc(OC[C@H]2COC(C)(C)O2)cc1[C@H](O)CN
InChIInChI=1S/C15H23NO4/c1-10-4-5-11(6-13(10)14(17)7-16)18-8-12-9-19-15(2,3)20-12/h4-6,12,14,17H,7-9,16H2,1-3H3/t12-,14+/m0/s1
InChIKeyXUEMRISHFIDCSN-GXTWGEPZSA-N
XLogP1.52
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol?
The IUPAC name of (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol (CID 122455224) is (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol.
What is the SMILES notation for (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol?
The canonical SMILES for (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol is Cc1ccc(OC[C@H]2COC(C)(C)O2)cc1[C@H](O)CN.
What is the InChIKey of (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol?
The InChIKey is XUEMRISHFIDCSN-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-4-5-11(6-13(10)14(17)7-16)18-8-12-9-19-15(2,3)20-12/h4-6,12,14,17H,7-9,16H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol?
(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol has a molecular weight of 281.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol is sourced from PubChem (CID 122455224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).