2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine

C17H33N — CID 126544127

IUPAC2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine
SMILESC=C(C)C1(CCC(C)(C)C)NC1(C)C(CC)CC
InChIInChI=1S/C17H33N/c1-9-14(10-2)16(8)17(18-16,13(3)4)12-11-15(5,6)7/h14,18H,3,9-12H2,1-2,4-8H3
InChIKeySRFYXMAUUUADHF-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.93
Rot. Bonds6

About 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine

2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine (PubChem CID 126544127) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine
PubChem CID126544127
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine
SMILESC=C(C)C1(CCC(C)(C)C)NC1(C)C(CC)CC
InChIInChI=1S/C17H33N/c1-9-14(10-2)16(8)17(18-16,13(3)4)12-11-15(5,6)7/h14,18H,3,9-12H2,1-2,4-8H3
InChIKeySRFYXMAUUUADHF-UHFFFAOYSA-N
XLogP4.93
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine?
The IUPAC name of 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine (CID 126544127) is 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine?
The canonical SMILES for 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine is C=C(C)C1(CCC(C)(C)C)NC1(C)C(CC)CC.
What is the InChIKey of 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine?
The InChIKey is SRFYXMAUUUADHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-9-14(10-2)16(8)17(18-16,13(3)4)12-11-15(5,6)7/h14,18H,3,9-12H2,1-2,4-8H3.
What are the key properties of 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine?
2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine has a molecular weight of 251.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-3-methyl-3-pentan-3-yl-2-prop-1-en-2-ylaziridine is sourced from PubChem (CID 126544127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).