1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine

C13H19NS — CID 105037280

IUPAC1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine
SMILESCC#CCCC(NC)c1cc(C)c(C)s1
InChIInChI=1S/C13H19NS/c1-5-6-7-8-12(14-4)13-9-10(2)11(3)15-13/h9,12,14H,7-8H2,1-4H3
InChIKeyYBYQQSXMSQACPH-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.43
Rot. Bonds4

About 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine

1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine (PubChem CID 105037280) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine
PubChem CID105037280
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine
SMILESCC#CCCC(NC)c1cc(C)c(C)s1
InChIInChI=1S/C13H19NS/c1-5-6-7-8-12(14-4)13-9-10(2)11(3)15-13/h9,12,14H,7-8H2,1-4H3
InChIKeyYBYQQSXMSQACPH-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethylthiophen-2-yl)-N-ethylpent-3-yn-1-amine
CID 115819403
N-methyl-1-(3-methylthiophen-2-yl)hex-4-yn-1-amine
CID 105037504
1-(4,5-dimethylthiophen-2-yl)-N-methyl-2-phenylethanamine
CID 65238920
1-(4,5-dimethylthiophen-2-yl)-N,3-dimethylpentan-1-amine
CID 115846218
N-methyl-1-(3-methylphenyl)hex-4-yn-1-amine
CID 104804760
1-(4,5-dimethylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 105051066
2-(5-chlorothiophen-2-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 115841555
1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine
CID 115806115
N-methyl-1-(4-methyl-3-pyridinyl)hex-4-yn-1-amine
CID 114878134
2-(3,5-difluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105412321
2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 106865957
N-methyl-1-(2-methyl-4-pyridinyl)hex-4-yn-1-amine
CID 106755836

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine (CID 105037280) is 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine is CC#CCCC(NC)c1cc(C)c(C)s1.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine?
The InChIKey is YBYQQSXMSQACPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-5-6-7-8-12(14-4)13-9-10(2)11(3)15-13/h9,12,14H,7-8H2,1-4H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine?
1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine is sourced from PubChem (CID 105037280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).