4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol

C14H13I2NO3 — CID 69049001

IUPAC4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
SMILESNC(O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C14H13I2NO3/c15-11-5-8(7-13(17)19)6-12(16)14(11)20-10-3-1-9(18)2-4-10/h1-6,13,18-19H,7,17H2
InChIKeyHKHDQEZPJWJNQQ-UHFFFAOYSA-N
MW497.07 g/mol
LogP3.21
Rot. Bonds4

About 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol

4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol (PubChem CID 69049001) has the molecular formula C14H13I2NO3 and a molecular weight of 497.07 g/mol. Its IUPAC name is 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol.

Molecular Properties

Compound Name4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
PubChem CID69049001
Molecular FormulaC14H13I2NO3
Molecular Weight497.07 g/mol
Exact Mass496.90
IUPAC Name4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
SMILESNC(O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C14H13I2NO3/c15-11-5-8(7-13(17)19)6-12(16)14(11)20-10-3-1-9(18)2-4-10/h1-6,13,18-19H,7,17H2
InChIKeyHKHDQEZPJWJNQQ-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
CID 158514750
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
CID 87421648
CID 87421648
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
CID 71185156

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol?
The IUPAC name of 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol (CID 69049001) is 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol.
What is the SMILES notation for 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol?
The canonical SMILES for 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol is NC(O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol?
The InChIKey is HKHDQEZPJWJNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13I2NO3/c15-11-5-8(7-13(17)19)6-12(16)14(11)20-10-3-1-9(18)2-4-10/h1-6,13,18-19H,7,17H2.
What are the key properties of 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol?
4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol has a molecular weight of 497.07 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol is sourced from PubChem (CID 69049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).