(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol

C25H28N2O — CID 11394671

IUPAC(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol
SMILESOC[C@@H]([C@@H]1CN1Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H28N2O/c28-20-25(24-19-27(24)18-23-14-8-3-9-15-23)26(16-21-10-4-1-5-11-21)17-22-12-6-2-7-13-22/h1-15,24-25,28H,16-20H2/t24-,25-,27?/m0/s1
InChIKeyXTUMTKUHTGRCBC-MVAOMIMOSA-N
MW372.51 g/mol
LogP3.93
Rot. Bonds9

About (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol

(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol (PubChem CID 11394671) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol
PubChem CID11394671
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol
SMILESOC[C@@H]([C@@H]1CN1Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H28N2O/c28-20-25(24-19-27(24)18-23-14-8-3-9-15-23)26(16-21-10-4-1-5-11-21)17-22-12-6-2-7-13-22/h1-15,24-25,28H,16-20H2/t24-,25-,27?/m0/s1
InChIKeyXTUMTKUHTGRCBC-MVAOMIMOSA-N
XLogP3.93
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol?
The IUPAC name of (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol (CID 11394671) is (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol.
What is the SMILES notation for (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol?
The canonical SMILES for (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol is OC[C@@H]([C@@H]1CN1Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol?
The InChIKey is XTUMTKUHTGRCBC-MVAOMIMOSA-N. The full InChI is InChI=1S/C25H28N2O/c28-20-25(24-19-27(24)18-23-14-8-3-9-15-23)26(16-21-10-4-1-5-11-21)17-22-12-6-2-7-13-22/h1-15,24-25,28H,16-20H2/t24-,25-,27?/m0/s1.
What are the key properties of (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol?
(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol has a molecular weight of 372.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol is sourced from PubChem (CID 11394671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).