2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine

C33H52F3N3 — CID 143970898

About 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine

2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine (PubChem CID 143970898) has the molecular formula C33H52F3N3 and a molecular weight of 547.79 g/mol. Its IUPAC name is 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine.

Molecular Properties

• Compound Name: 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine
• PubChem CID: 143970898
• Molecular Formula: C33H52F3N3
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.41
• IUPAC Name: 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine
• SMILES: C=CC1C=CC(C(CC)CN(C=C)C(CC)/N=C(\C)c2cccc(C(F)(F)F)c2)=CC1.CC(C)(C)C.CNC
• InChI: InChI=1S/C26H33F3N2.C5H12.C2H7N/c1-6-20-13-15-22(16-14-20)21(7-2)18-31(9-4)25(8-3)30-19(5)23-11-10-12-24(17-23)26(27,28)29;1-5(2,3)4;1-3-2/h6,9-13,15-17,20-21,25H,1,4,7-8,14,18H2,2-3,5H3;1-4H3;3H,1-2H3/b30-19+
• InChIKey: MJUNBAWIVPYPAH-IKXMTGLRSA-N
• XLogP: 9.30
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine?

The IUPAC name of 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine (CID 143970898) is 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine.

What is the SMILES notation for 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine?

The canonical SMILES for 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine is C=CC1C=CC(C(CC)CN(C=C)C(CC)/N=C(\C)c2cccc(C(F)(F)F)c2)=CC1.CC(C)(C)C.CNC.

What is the InChIKey of 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine?

The InChIKey is MJUNBAWIVPYPAH-IKXMTGLRSA-N. The full InChI is InChI=1S/C26H33F3N2.C5H12.C2H7N/c1-6-20-13-15-22(16-14-20)21(7-2)18-31(9-4)25(8-3)30-19(5)23-11-10-12-24(17-23)26(27,28)29;1-5(2,3)4;1-3-2/h6,9-13,15-17,20-21,25H,1,4,7-8,14,18H2,2-3,5H3;1-4H3;3H,1-2H3/b30-19+;;.

What are the key properties of 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine?

2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine has a molecular weight of 547.79 g/mol, XLogP of 9.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane;N-ethenyl-2-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[1-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]propyl]butan-1-amine;N-methylmethanamine is sourced from PubChem (CID 143970898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).