(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine

C11H15NO — CID 11008481

IUPAC(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine
SMILESCN[C@@H](Cc1ccccc1)[C@H]1CO1
InChIInChI=1S/C11H15NO/c1-12-10(11-8-13-11)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyILQDWSUQUPYARS-WDEREUQCSA-N
MW177.25 g/mol
LogP1.22
Rot. Bonds4

About (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine

(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine (PubChem CID 11008481) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine
PubChem CID11008481
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine
SMILESCN[C@@H](Cc1ccccc1)[C@H]1CO1
InChIInChI=1S/C11H15NO/c1-12-10(11-8-13-11)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyILQDWSUQUPYARS-WDEREUQCSA-N
XLogP1.22
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine?
The IUPAC name of (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine (CID 11008481) is (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine is CN[C@@H](Cc1ccccc1)[C@H]1CO1.
What is the InChIKey of (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine?
The InChIKey is ILQDWSUQUPYARS-WDEREUQCSA-N. The full InChI is InChI=1S/C11H15NO/c1-12-10(11-8-13-11)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine?
(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine has a molecular weight of 177.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine is sourced from PubChem (CID 11008481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).