(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine

C10H13NO — CID 23382360

IUPAC(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C10H13NO/c11-9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/t9-,10-/m0/s1
InChIKeyCXNVJKVOLRRZLP-UWVGGRQHSA-N
MW163.22 g/mol
LogP0.96
Rot. Bonds3

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

(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine (PubChem CID 23382360) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
PubChem CID23382360
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C10H13NO/c11-9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/t9-,10-/m0/s1
InChIKeyCXNVJKVOLRRZLP-UWVGGRQHSA-N
XLogP0.96
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.96
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)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine?
The IUPAC name of (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine (CID 23382360) is (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine is N[C@@H](Cc1ccccc1)[C@@H]1CO1.
What is the InChIKey of (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine?
The InChIKey is CXNVJKVOLRRZLP-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H13NO/c11-9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/t9-,10-/m0/s1.
What are the key properties of (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine?
(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine has a molecular weight of 163.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine is sourced from PubChem (CID 23382360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).