4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol

C21H27NO5 — CID 19386859

IUPAC4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(C2CCC(CNCC(O)c3ccc(O)c(CO)c3)O2)cc1
InChIInChI=1S/C21H27NO5/c1-26-17-5-2-14(3-6-17)21-9-7-18(27-21)11-22-12-20(25)15-4-8-19(24)16(10-15)13-23/h2-6,8,10,18,20-25H,7,9,11-13H2,1H3
InChIKeyPHHVNKOCJHGDDD-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.44
Rot. Bonds8

About 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 19386859) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID19386859
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(C2CCC(CNCC(O)c3ccc(O)c(CO)c3)O2)cc1
InChIInChI=1S/C21H27NO5/c1-26-17-5-2-14(3-6-17)21-9-7-18(27-21)11-22-12-20(25)15-4-8-19(24)16(10-15)13-23/h2-6,8,10,18,20-25H,7,9,11-13H2,1H3
InChIKeyPHHVNKOCJHGDDD-UHFFFAOYSA-N
XLogP2.44
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol (CID 19386859) is 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol is COc1ccc(C2CCC(CNCC(O)c3ccc(O)c(CO)c3)O2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is PHHVNKOCJHGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-26-17-5-2-14(3-6-17)21-9-7-18(27-21)11-22-12-20(25)15-4-8-19(24)16(10-15)13-23/h2-6,8,10,18,20-25H,7,9,11-13H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 373.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 19386859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).