2-benzyl-1-octylaziridine

C17H27N — CID 102467094

IUPAC2-benzyl-1-octylaziridine
SMILESCCCCCCCCN1CC1Cc1ccccc1
InChIInChI=1S/C17H27N/c1-2-3-4-5-6-10-13-18-15-17(18)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3
InChIKeyXWIXMPYLVPZBIL-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.27
Rot. Bonds9

About 2-benzyl-1-octylaziridine

2-benzyl-1-octylaziridine (PubChem CID 102467094) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-benzyl-1-octylaziridine.

Molecular Properties

Compound Name2-benzyl-1-octylaziridine
PubChem CID102467094
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name2-benzyl-1-octylaziridine
SMILESCCCCCCCCN1CC1Cc1ccccc1
InChIInChI=1S/C17H27N/c1-2-3-4-5-6-10-13-18-15-17(18)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3
InChIKeyXWIXMPYLVPZBIL-UHFFFAOYSA-N
XLogP4.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-octylaziridine?
The IUPAC name of 2-benzyl-1-octylaziridine (CID 102467094) is 2-benzyl-1-octylaziridine.
What is the SMILES notation for 2-benzyl-1-octylaziridine?
The canonical SMILES for 2-benzyl-1-octylaziridine is CCCCCCCCN1CC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-octylaziridine?
The InChIKey is XWIXMPYLVPZBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-2-3-4-5-6-10-13-18-15-17(18)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3.
What are the key properties of 2-benzyl-1-octylaziridine?
2-benzyl-1-octylaziridine has a molecular weight of 245.41 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-octylaziridine is sourced from PubChem (CID 102467094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).