3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol

C15H18INO2S — CID 79691413

IUPAC3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol
SMILESCOc1cc(C(CN)C(O)c2csc(I)c2)ccc1C
InChIInChI=1S/C15H18INO2S/c1-9-3-4-10(5-13(9)19-2)12(7-17)15(18)11-6-14(16)20-8-11/h3-6,8,12,15,18H,7,17H2,1-2H3
InChIKeyKXSRFIQPNCRWNF-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.45
Rot. Bonds5

About 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol

3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol (PubChem CID 79691413) has the molecular formula C15H18INO2S and a molecular weight of 403.29 g/mol. Its IUPAC name is 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol
PubChem CID79691413
Molecular FormulaC15H18INO2S
Molecular Weight403.29 g/mol
Exact Mass403.01
IUPAC Name3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol
SMILESCOc1cc(C(CN)C(O)c2csc(I)c2)ccc1C
InChIInChI=1S/C15H18INO2S/c1-9-3-4-10(5-13(9)19-2)12(7-17)15(18)11-6-14(16)20-8-11/h3-6,8,12,15,18H,7,17H2,1-2H3
InChIKeyKXSRFIQPNCRWNF-UHFFFAOYSA-N
XLogP3.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(5-iodothiophen-3-yl)-2-phenylpropan-1-ol
CID 79692334
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
3-amino-2-(3-chlorophenyl)-1-(3-methoxy-4-methylphenyl)propan-1-ol
CID 65186281
3-amino-2-(3,4-dimethylphenyl)-1-(4-methoxythiophen-2-yl)propan-1-ol
CID 81128110
(2,5-dimethoxyphenyl)-(5-iodothiophen-3-yl)methanol
CID 79684219
3-amino-1-(3,4-dimethoxyphenyl)-2-phenylpropan-1-ol
CID 65186149
4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene
CID 79683826
3-amino-2-(3,4-dimethylphenyl)-1-thiophen-2-ylpropan-1-ol
CID 65189679
3-amino-1-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188783
3-amino-1-(3,5-dibromophenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 107981150
3-amino-2-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65190424
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol?
The IUPAC name of 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol (CID 79691413) is 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol?
The canonical SMILES for 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol is COc1cc(C(CN)C(O)c2csc(I)c2)ccc1C.
What is the InChIKey of 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol?
The InChIKey is KXSRFIQPNCRWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO2S/c1-9-3-4-10(5-13(9)19-2)12(7-17)15(18)11-6-14(16)20-8-11/h3-6,8,12,15,18H,7,17H2,1-2H3.
What are the key properties of 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol?
3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol has a molecular weight of 403.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-iodothiophen-3-yl)-2-(3-methoxy-4-methylphenyl)propan-1-ol is sourced from PubChem (CID 79691413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).