3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol

C11H16INO4 — CID 170829256

IUPAC3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(C(O)C(O)CN)cc(I)c1OC
InChIInChI=1S/C11H16INO4/c1-16-9-4-6(10(15)8(14)5-13)3-7(12)11(9)17-2/h3-4,8,10,14-15H,5,13H2,1-2H3
InChIKeyMPDPLBRZXNTLEG-UHFFFAOYSA-N
MW353.16 g/mol
LogP0.66
Rot. Bonds5

About 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol

3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol (PubChem CID 170829256) has the molecular formula C11H16INO4 and a molecular weight of 353.16 g/mol. Its IUPAC name is 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
PubChem CID170829256
Molecular FormulaC11H16INO4
Molecular Weight353.16 g/mol
Exact Mass353.01
IUPAC Name3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(C(O)C(O)CN)cc(I)c1OC
InChIInChI=1S/C11H16INO4/c1-16-9-4-6(10(15)8(14)5-13)3-7(12)11(9)17-2/h3-4,8,10,14-15H,5,13H2,1-2H3
InChIKeyMPDPLBRZXNTLEG-UHFFFAOYSA-N
XLogP0.66
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-azido-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827268
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
CID 131213942
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
CID 130741212

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol (CID 170829256) is 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol is COc1cc(C(O)C(O)CN)cc(I)c1OC.
What is the InChIKey of 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
The InChIKey is MPDPLBRZXNTLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO4/c1-16-9-4-6(10(15)8(14)5-13)3-7(12)11(9)17-2/h3-4,8,10,14-15H,5,13H2,1-2H3.
What are the key properties of 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol?
3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol has a molecular weight of 353.16 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 170829256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).