1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine

C39H61N3 — CID 145157284

About 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine

1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine (PubChem CID 145157284) has the molecular formula C39H61N3 and a molecular weight of 571.94 g/mol. Its IUPAC name is 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine
• PubChem CID: 145157284
• Molecular Formula: C39H61N3
• Molecular Weight: 571.94 g/mol
• Exact Mass: 571.49
• IUPAC Name: 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine
• SMILES: C#Cc1ccc(C2CCN(C)C2)cc1.C=Cc1cc(CC)c(C2CCC2)cc1C.C=NC(=C)CCN(C)C.CC.CC
• InChI: InChI=1S/C15H20.C13H15N.C7H14N2.2C2H6/c1-4-12-10-13(5-2)15(9-11(12)3)14-7-6-8-14;1-3-11-4-6-12(7-5-11)13-8-9-14(2)10-13;1-7(8-2)5-6-9(3)4;2*1-2/h4,9-10,14H,1,5-8H2,2-3H3;1,4-7,13H,8-10H2,2H3;1-2,5-6H2,3-4H3;2*1-2H3
• InChIKey: PCODIRGARFHJBT-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 18.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine?

The IUPAC name of 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine (CID 145157284) is 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine.

What is the SMILES notation for 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine?

The canonical SMILES for 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine is C#Cc1ccc(C2CCN(C)C2)cc1.C=Cc1cc(CC)c(C2CCC2)cc1C.C=NC(=C)CCN(C)C.CC.CC.

What is the InChIKey of 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine?

The InChIKey is PCODIRGARFHJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20.C13H15N.C7H14N2.2C2H6/c1-4-12-10-13(5-2)15(9-11(12)3)14-7-6-8-14;1-3-11-4-6-12(7-5-11)13-8-9-14(2)10-13;1-7(8-2)5-6-9(3)4;2*1-2/h4,9-10,14H,1,5-8H2,2-3H3;1,4-7,13H,8-10H2,2H3;1-2,5-6H2,3-4H3;2*1-2H3.

What are the key properties of 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine?

1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine has a molecular weight of 571.94 g/mol, XLogP of 9.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine is sourced from PubChem (CID 145157284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).