4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol

C17H21NO5 — CID 127047221

IUPAC4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol
SMILESCOc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO5/c1-22-16-4-2-3-5-17(16)23-9-8-18-11-15(21)12-6-7-13(19)14(20)10-12/h2-7,10,15,18-21H,8-9,11H2,1H3/t15-/m1/s1
InChIKeyAFWAVLNIGSUCHI-OAHLLOKOSA-N
MW319.36 g/mol
LogP1.81
Rot. Bonds8

About 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol

4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol (PubChem CID 127047221) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol
PubChem CID127047221
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol
SMILESCOc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO5/c1-22-16-4-2-3-5-17(16)23-9-8-18-11-15(21)12-6-7-13(19)14(20)10-12/h2-7,10,15,18-21H,8-9,11H2,1H3/t15-/m1/s1
InChIKeyAFWAVLNIGSUCHI-OAHLLOKOSA-N
XLogP1.81
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol (CID 127047221) is 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol is COc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol?
The InChIKey is AFWAVLNIGSUCHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-16-4-2-3-5-17(16)23-9-8-18-11-15(21)12-6-7-13(19)14(20)10-12/h2-7,10,15,18-21H,8-9,11H2,1H3/t15-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol?
4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol has a molecular weight of 319.36 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 127047221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).