4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol

C17H21NO3 — CID 63260759

IUPAC4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(NC(CO)Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H21NO3/c1-12(16-8-7-15(20)10-17(16)21)18-14(11-19)9-13-5-3-2-4-6-13/h2-8,10,12,14,18-21H,9,11H2,1H3
InChIKeyYAXQQDNNIBCIOX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.35
Rot. Bonds6

About 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol

4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol (PubChem CID 63260759) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol
PubChem CID63260759
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(NC(CO)Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H21NO3/c1-12(16-8-7-15(20)10-17(16)21)18-14(11-19)9-13-5-3-2-4-6-13/h2-8,10,12,14,18-21H,9,11H2,1H3
InChIKeyYAXQQDNNIBCIOX-UHFFFAOYSA-N
XLogP2.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol (CID 63260759) is 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol is CC(NC(CO)Cc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol?
The InChIKey is YAXQQDNNIBCIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(16-8-7-15(20)10-17(16)21)18-14(11-19)9-13-5-3-2-4-6-13/h2-8,10,12,14,18-21H,9,11H2,1H3.
What are the key properties of 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol?
4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol has a molecular weight of 287.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 63260759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).