(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol

C18H21NO2 — CID 10968020

IUPAC(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol
SMILESOC[C@@H]([C@@H]1CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO2/c20-13-17(18-14-21-18)19(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1
InChIKeyXMLSPZIZKZIQPQ-ROUUACIJSA-N
MW283.37 g/mol
LogP2.45
Rot. Bonds7

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

(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol (PubChem CID 10968020) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol
PubChem CID10968020
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol
SMILESOC[C@@H]([C@@H]1CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO2/c20-13-17(18-14-21-18)19(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1
InChIKeyXMLSPZIZKZIQPQ-ROUUACIJSA-N
XLogP2.45
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.45
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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Related Compounds

(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol
CID 11394671
2-[benzyl-[(E)-3-chloroprop-2-enyl]amino]-2-cyclopropylethanol
CID 109397397
1-[(2S)-oxiran-2-yl]-2-phenylethanol
CID 54466399
N,N-dibenzyl-1-cyclopropylethane-1,2-diamine
CID 43655032
2-[benzyl-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]amino]-2-cyclopropylethanol
CID 109397393
2-[benzyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]-2-cyclopropylethanol
CID 109397382
2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol
CID 109397389
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine
CID 57129110
(2S)-2-[benzyl(oxiran-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 164544715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol?
The IUPAC name of (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol (CID 10968020) is (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol.
What is the SMILES notation for (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol?
The canonical SMILES for (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol is OC[C@@H]([C@@H]1CO1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol?
The InChIKey is XMLSPZIZKZIQPQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21NO2/c20-13-17(18-14-21-18)19(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol?
(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol has a molecular weight of 283.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol is sourced from PubChem (CID 10968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).