2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol

C12H19NO3 — CID 107711318

IUPAC2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCC[C@@H](CO)NC(C)c1c(O)cccc1O
InChIInChI=1S/C12H19NO3/c1-3-9(7-14)13-8(2)12-10(15)5-4-6-11(12)16/h4-6,8-9,13-16H,3,7H2,1-2H3/t8?,9-/m0/s1
InChIKeyKEBLPFYOODCGMV-GKAPJAKFSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds5

About 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol

2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 107711318) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID107711318
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCC[C@@H](CO)NC(C)c1c(O)cccc1O
InChIInChI=1S/C12H19NO3/c1-3-9(7-14)13-8(2)12-10(15)5-4-6-11(12)16/h4-6,8-9,13-16H,3,7H2,1-2H3/t8?,9-/m0/s1
InChIKeyKEBLPFYOODCGMV-GKAPJAKFSA-N
XLogP1.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
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 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol (CID 107711318) is 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol is CC[C@@H](CO)NC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is KEBLPFYOODCGMV-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-9(7-14)13-8(2)12-10(15)5-4-6-11(12)16/h4-6,8-9,13-16H,3,7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol?
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 225.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).