1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol

C11H16ClNO4 — CID 171859245

IUPAC1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C11H16ClNO4/c1-13-5-8(14)10(15)6-3-7(12)11(16)9(4-6)17-2/h3-4,8,10,13-16H,5H2,1-2H3
InChIKeyMSSWNLUIXVVUIS-UHFFFAOYSA-N
MW261.70 g/mol
LogP0.67
Rot. Bonds5

About 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol

1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859245) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859245
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Name1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C11H16ClNO4/c1-13-5-8(14)10(15)6-3-7(12)11(16)9(4-6)17-2/h3-4,8,10,13-16H,5H2,1-2H3
InChIKeyMSSWNLUIXVVUIS-UHFFFAOYSA-N
XLogP0.67
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)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

1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
3-(methylamino)-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171859145
2-chloro-4-(1-hydroxybutyl)-6-methoxyphenol
CID 83950515
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859243
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
1-(6-amino-5-methoxy-3-pyridinyl)-3-(methylamino)propane-1,2-diol
CID 171857949
1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859245) is 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is MSSWNLUIXVVUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4/c1-13-5-8(14)10(15)6-3-7(12)11(16)9(4-6)17-2/h3-4,8,10,13-16H,5H2,1-2H3.
What are the key properties of 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 261.70 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).