4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride

C15H16ClI2NO3 — CID 91885407

IUPAC4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
SMILESCl.N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C15H15I2NO3.ClH/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12;/h1-4,6-7,10,19-20H,5,8,18H2;1H/t10-;/m0./s1
InChIKeyILDRWUYIAXQKLH-PPHPATTJSA-N
MW547.56 g/mol
LogP3.68
Rot. Bonds5

About 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride

4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride (PubChem CID 91885407) has the molecular formula C15H16ClI2NO3 and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
PubChem CID91885407
Molecular FormulaC15H16ClI2NO3
Molecular Weight547.56 g/mol
Exact Mass546.89
IUPAC Name4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
SMILESCl.N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C15H15I2NO3.ClH/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12;/h1-4,6-7,10,19-20H,5,8,18H2;1H/t10-;/m0./s1
InChIKeyILDRWUYIAXQKLH-PPHPATTJSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
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
5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
CID 170891858
(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
CID 158514750
4-[(2R)-2-amino-3-hydroxypropyl]phenol;ethane
CID 143560226
N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
CID 71185156
(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
4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
CID 123979679
(2S)-2-amino-3-[4-(4-methoxyphenoxy)phenyl]propan-1-ol;hydrochloride
CID 24815980

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride?
The IUPAC name of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride (CID 91885407) is 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride.
What is the SMILES notation for 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride?
The canonical SMILES for 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride is Cl.N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride?
The InChIKey is ILDRWUYIAXQKLH-PPHPATTJSA-N. The full InChI is InChI=1S/C15H15I2NO3.ClH/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12;/h1-4,6-7,10,19-20H,5,8,18H2;1H/t10-;/m0./s1.
What are the key properties of 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride?
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride has a molecular weight of 547.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride is sourced from PubChem (CID 91885407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).