N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine

C13H19NO — CID 23268450

IUPACN-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine
SMILESCC(NCc1ccccc1)C1(C)OC1C
InChIInChI=1S/C13H19NO/c1-10(13(3)11(2)15-13)14-9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3
InChIKeyZERDHNJLFYHUSZ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.34
Rot. Bonds4

About N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine

N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine (PubChem CID 23268450) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine
PubChem CID23268450
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC NameN-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine
SMILESCC(NCc1ccccc1)C1(C)OC1C
InChIInChI=1S/C13H19NO/c1-10(13(3)11(2)15-13)14-9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3
InChIKeyZERDHNJLFYHUSZ-UHFFFAOYSA-N
XLogP2.34
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine?
The IUPAC name of N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine (CID 23268450) is N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine.
What is the SMILES notation for N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine?
The canonical SMILES for N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine is CC(NCc1ccccc1)C1(C)OC1C.
What is the InChIKey of N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine?
The InChIKey is ZERDHNJLFYHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(13(3)11(2)15-13)14-9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3.
What are the key properties of N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine?
N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine has a molecular weight of 205.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine is sourced from PubChem (CID 23268450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).