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

C11H16ClNO4 — CID 113438661

IUPAC3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
SMILESCOc1cc(Cl)cc(CNCC(O)CO)c1O
InChIInChI=1S/C11H16ClNO4/c1-17-10-3-8(12)2-7(11(10)16)4-13-5-9(15)6-14/h2-3,9,13-16H,4-6H2,1H3
InChIKeyQFSMGGCBIOBNNM-UHFFFAOYSA-N
MW261.70 g/mol
LogP0.50
Rot. Bonds6

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

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol (PubChem CID 113438661) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
PubChem CID113438661
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
SMILESCOc1cc(Cl)cc(CNCC(O)CO)c1O
InChIInChI=1S/C11H16ClNO4/c1-17-10-3-8(12)2-7(11(10)16)4-13-5-9(15)6-14/h2-3,9,13-16H,4-6H2,1H3
InChIKeyQFSMGGCBIOBNNM-UHFFFAOYSA-N
XLogP0.50
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104663962
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122094
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
CID 104663741
3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122097
4-chloro-2-[(4-fluoro-2-methoxyanilino)methyl]-6-methoxyphenol
CID 104645918
4-chloro-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-6-methoxyphenol
CID 104646031
4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206
4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol
CID 104646514

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol (CID 113438661) is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol is COc1cc(Cl)cc(CNCC(O)CO)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol?
The InChIKey is QFSMGGCBIOBNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4/c1-17-10-3-8(12)2-7(11(10)16)4-13-5-9(15)6-14/h2-3,9,13-16H,4-6H2,1H3.
What are the key properties of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol?
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol has a molecular weight of 261.70 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 113438661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).