(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol

C19H24N2O2S — CID 881872

IUPAC(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC[C@@H](O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O2S/c1-2-14(13-22)20-11-15(23)12-21-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/t14-,15+/m0/s1
InChIKeyGDAWASZFWNMWKN-LSDHHAIUSA-N
MW344.48 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol

(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol (PubChem CID 881872) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol
PubChem CID881872
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC[C@@H](O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O2S/c1-2-14(13-22)20-11-15(23)12-21-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/t14-,15+/m0/s1
InChIKeyGDAWASZFWNMWKN-LSDHHAIUSA-N
XLogP3.01
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol (CID 881872) is (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol is CC[C@@H](CO)NC[C@@H](O)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol?
The InChIKey is GDAWASZFWNMWKN-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-2-14(13-22)20-11-15(23)12-21-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol?
(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol has a molecular weight of 344.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol is sourced from PubChem (CID 881872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).