3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

C16H20N2O5 — CID 129036058

IUPAC3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
SMILESNCCc1ccc(O)c(Oc2cc([C@@H](O)CN)cc(O)c2O)c1
InChIInChI=1S/C16H20N2O5/c17-4-3-9-1-2-11(19)14(5-9)23-15-7-10(13(21)8-18)6-12(20)16(15)22/h1-2,5-7,13,19-22H,3-4,8,17-18H2/t13-/m0/s1
InChIKeyUHILZIYXHXPCPI-ZDUSSCGKSA-N
MW320.35 g/mol
LogP1.09
Rot. Bonds6

About 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 129036058) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
PubChem CID129036058
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
SMILESNCCc1ccc(O)c(Oc2cc([C@@H](O)CN)cc(O)c2O)c1
InChIInChI=1S/C16H20N2O5/c17-4-3-9-1-2-11(19)14(5-9)23-15-7-10(13(21)8-18)6-12(20)16(15)22/h1-2,5-7,13,19-22H,3-4,8,17-18H2/t13-/m0/s1
InChIKeyUHILZIYXHXPCPI-ZDUSSCGKSA-N
XLogP1.09
TPSA142.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.35
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-4-[2-(4-hydroxyphenyl)ethyl]phenol
CID 172870512
4-[(1R)-2-amino-1-hydroxyethyl]-2-(1-hydroxyethoxy)phenol
CID 70003904
4-(2-aminoethyl)-2-(trifluoromethoxy)phenol
CID 170868556
5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol
CID 172870789
4-(1-hydroxypropyl)-2-methoxy-6-(2-methoxy-4-propylphenoxy)phenol
CID 50909263
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-(2-amino-1-hydroxyethyl)-2-butoxyphenol
CID 54428460
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-ethyl-2-(5-ethyl-2-hydroxyphenoxy)phenol
CID 18691745

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol (CID 129036058) is 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol is NCCc1ccc(O)c(Oc2cc([C@@H](O)CN)cc(O)c2O)c1.
What is the InChIKey of 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is UHILZIYXHXPCPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O5/c17-4-3-9-1-2-11(19)14(5-9)23-15-7-10(13(21)8-18)6-12(20)16(15)22/h1-2,5-7,13,19-22H,3-4,8,17-18H2/t13-/m0/s1.
What are the key properties of 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 320.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminoethyl)-2-hydroxyphenoxy]-5-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 129036058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).