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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Related Compounds

6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 139767443
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
CID 173343751
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
CID 22069773
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
CID 54281296
methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
CID 57306247
N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 173375804
methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate
CID 54449983
3-propoxy-N-(2-thiophen-3-ylethyl)propan-1-amine
CID 82939993

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).