4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol

C18H23NO6 — CID 146025802

IUPAC4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol
SMILESCOc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO6/c1-23-17-4-2-3-5-18(17)24-9-8-19-11-13(20)12-25-14-6-7-15(21)16(22)10-14/h2-7,10,13,19-22H,8-9,11-12H2,1H3/t13-/m0/s1
InChIKeyIZWFJOLNDDLZBU-ZDUSSCGKSA-N
MW349.38 g/mol
LogP1.51
Rot. Bonds10

About 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol

4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol (PubChem CID 146025802) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol
PubChem CID146025802
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol
SMILESCOc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO6/c1-23-17-4-2-3-5-18(17)24-9-8-19-11-13(20)12-25-14-6-7-15(21)16(22)10-14/h2-7,10,13,19-22H,8-9,11-12H2,1H3/t13-/m0/s1
InChIKeyIZWFJOLNDDLZBU-ZDUSSCGKSA-N
XLogP1.51
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

WB 4101
CID 5685
1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-, hydrochloride (1:1)
CID 11957505
Ethomoxane
CID 19127
Ro 363
CID 156297
(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 13208856
(2S)-1-[2-[2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 13208881
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
CID 13305910
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
CID 49797184
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
CID 71449517
(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride
CID 71454864
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
CID 71458493
4-[3-(Tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol
CID 559926

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol (CID 146025802) is 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol is COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol?
The InChIKey is IZWFJOLNDDLZBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-17-4-2-3-5-18(17)24-9-8-19-11-13(20)12-25-14-6-7-15(21)16(22)10-14/h2-7,10,13,19-22H,8-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol?
4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol has a molecular weight of 349.38 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]benzene-1,2-diol is sourced from PubChem (CID 146025802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).