3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine

C16H24N2S — CID 104691414

IUPAC3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCCC1CCCCCN1Cc1sccc1C#CCN
InChIInChI=1S/C16H24N2S/c1-2-15-8-4-3-5-11-18(15)13-16-14(7-6-10-17)9-12-19-16/h9,12,15H,2-5,8,10-11,13,17H2,1H3
InChIKeyBTOIFPUCPHLSCS-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.21
Rot. Bonds3

About 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 104691414) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID104691414
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCCC1CCCCCN1Cc1sccc1C#CCN
InChIInChI=1S/C16H24N2S/c1-2-15-8-4-3-5-11-18(15)13-16-14(7-6-10-17)9-12-19-16/h9,12,15H,2-5,8,10-11,13,17H2,1H3
InChIKeyBTOIFPUCPHLSCS-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
CID 104691377
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 104691411
2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097111
3-[2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63634674
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
3-[2-[(4,4-diethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63159241
3-[5-fluoro-2-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 83046101
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429
2-[1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]ethanol
CID 107228601
(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 104691234
1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione
CID 79941572

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 104691414) is 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine is CCC1CCCCCN1Cc1sccc1C#CCN.
What is the InChIKey of 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is BTOIFPUCPHLSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-15-8-4-3-5-11-18(15)13-16-14(7-6-10-17)9-12-19-16/h9,12,15H,2-5,8,10-11,13,17H2,1H3.
What are the key properties of 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 276.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 104691414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).