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

C11H17NO4 — CID 65310161

IUPAC2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
SMILESCOc1ccc(O)c(CNC(CO)CO)c1
InChIInChI=1S/C11H17NO4/c1-16-10-2-3-11(15)8(4-10)5-12-9(6-13)7-14/h2-4,9,12-15H,5-7H2,1H3
InChIKeyLZHISHBTCOEWCK-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.16
Rot. Bonds6

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

2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol (PubChem CID 65310161) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
PubChem CID65310161
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
SMILESCOc1ccc(O)c(CNC(CO)CO)c1
InChIInChI=1S/C11H17NO4/c1-16-10-2-3-11(15)8(4-10)5-12-9(6-13)7-14/h2-4,9,12-15H,5-7H2,1H3
InChIKeyLZHISHBTCOEWCK-UHFFFAOYSA-N
XLogP-0.16
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.16
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

2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
CID 114210362
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
2-[(hexan-3-ylamino)methyl]-4-methoxyphenol
CID 62118733
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-4-methoxyphenol
CID 43751533
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530812
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxyphenol
CID 28725691
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol (CID 65310161) is 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol is COc1ccc(O)c(CNC(CO)CO)c1.
What is the InChIKey of 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol?
The InChIKey is LZHISHBTCOEWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-16-10-2-3-11(15)8(4-10)5-12-9(6-13)7-14/h2-4,9,12-15H,5-7H2,1H3.
What are the key properties of 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol?
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol has a molecular weight of 227.26 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 65310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).