4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol

C16H19NO4 — CID 107860798

IUPAC4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
SMILESOC[C@@H](Cc1ccccc1)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H19NO4/c18-10-13(8-11-4-2-1-3-5-11)17-9-12-6-7-14(19)16(21)15(12)20/h1-7,13,17-21H,8-10H2/t13-/m1/s1
InChIKeyUTMVYDRUFHBJTI-CYBMUJFWSA-N
MW289.33 g/mol
LogP1.50
Rot. Bonds6

About 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol

4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol (PubChem CID 107860798) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
PubChem CID107860798
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol
SMILESOC[C@@H](Cc1ccccc1)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H19NO4/c18-10-13(8-11-4-2-1-3-5-11)17-9-12-6-7-14(19)16(21)15(12)20/h1-7,13,17-21H,8-10H2/t13-/m1/s1
InChIKeyUTMVYDRUFHBJTI-CYBMUJFWSA-N
XLogP1.50
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610113
(2R)-2-[(2,5-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922865
2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-phenylpropan-1-ol
CID 55167666
2-[(2,6-dichlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 63260434
(2S)-2-[(5-fluoro-2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610067
2-[(5-bromo-2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 103793106
3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-ol
CID 63260593

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol (CID 107860798) is 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol is OC[C@@H](Cc1ccccc1)NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol?
The InChIKey is UTMVYDRUFHBJTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO4/c18-10-13(8-11-4-2-1-3-5-11)17-9-12-6-7-14(19)16(21)15(12)20/h1-7,13,17-21H,8-10H2/t13-/m1/s1.
What are the key properties of 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol?
4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 289.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107860798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).