6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine

C24H31NOS — CID 54156791

IUPAC6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
SMILESCC(C)(C)C#CC=CCNCCCOCCc1cccc(-c2ccsc2)c1
InChIInChI=1S/C24H31NOS/c1-24(2,3)13-5-4-6-14-25-15-8-16-26-17-11-21-9-7-10-22(19-21)23-12-18-27-20-23/h4,6-7,9-10,12,18-20,25H,8,11,14-17H2,1-3H3
InChIKeyOLQLVUHXLJQACR-UHFFFAOYSA-N
MW381.59 g/mol
LogP5.56
Rot. Bonds10

About 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine

6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine (PubChem CID 54156791) has the molecular formula C24H31NOS and a molecular weight of 381.59 g/mol. Its IUPAC name is 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
PubChem CID54156791
Molecular FormulaC24H31NOS
Molecular Weight381.59 g/mol
Exact Mass381.21
IUPAC Name6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
SMILESCC(C)(C)C#CC=CCNCCCOCCc1cccc(-c2ccsc2)c1
InChIInChI=1S/C24H31NOS/c1-24(2,3)13-5-4-6-14-25-15-8-16-26-17-11-21-9-7-10-22(19-21)23-12-18-27-20-23/h4,6-7,9-10,12,18-20,25H,8,11,14-17H2,1-3H3
InChIKeyOLQLVUHXLJQACR-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine?
The IUPAC name of 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine (CID 54156791) is 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine is CC(C)(C)C#CC=CCNCCCOCCc1cccc(-c2ccsc2)c1.
What is the InChIKey of 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine?
The InChIKey is OLQLVUHXLJQACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NOS/c1-24(2,3)13-5-4-6-14-25-15-8-16-26-17-11-21-9-7-10-22(19-21)23-12-18-27-20-23/h4,6-7,9-10,12,18-20,25H,8,11,14-17H2,1-3H3.
What are the key properties of 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine?
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine has a molecular weight of 381.59 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 54156791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).