2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine

C37H48N2O — CID 161365170

About 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine

2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine (PubChem CID 161365170) has the molecular formula C37H48N2O and a molecular weight of 536.80 g/mol. Its IUPAC name is 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine.

Molecular Properties

• Compound Name: 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine
• PubChem CID: 161365170
• Molecular Formula: C37H48N2O
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.38
• IUPAC Name: 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine
• SMILES: C=C(CN(C)C/C=C/C#CC(C)(C)C)c1ccccc1.CN(C/C=C/C#CC(C)(C)C)CC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N.C18H23NO/c1-17(18-12-8-6-9-13-18)16-20(5)15-11-7-10-14-19(2,3)4;1-18(2,3)13-9-6-10-14-19(4)15-17(20)16-11-7-5-8-12-16/h6-9,11-13H,1,15-16H2,2-5H3;5-8,10-12H,14-15H2,1-4H3/b11-7+;10-6+
• InChIKey: VPSGJEKCVZXOKC-SSBJBLQRSA-N
• XLogP: 7.64
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine?

The IUPAC name of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine (CID 161365170) is 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine.

What is the SMILES notation for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine?

The canonical SMILES for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine is C=C(CN(C)C/C=C/C#CC(C)(C)C)c1ccccc1.CN(C/C=C/C#CC(C)(C)C)CC(=O)c1ccccc1.

What is the InChIKey of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine?

The InChIKey is VPSGJEKCVZXOKC-SSBJBLQRSA-N. The full InChI is InChI=1S/C19H25N.C18H23NO/c1-17(18-12-8-6-9-13-18)16-20(5)15-11-7-10-14-19(2,3)4;1-18(2,3)13-9-6-10-14-19(4)15-17(20)16-11-7-5-8-12-16/h6-9,11-13H,1,15-16H2,2-5H3;5-8,10-12H,14-15H2,1-4H3/b11-7+;10-6+.

What are the key properties of 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine?

2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine has a molecular weight of 536.80 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine is sourced from PubChem (CID 161365170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).