3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine

C16H24N2S — CID 104691406

IUPAC3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESCCC1CCCCCN1Cc1ccc(C#CCN)s1
InChIInChI=1S/C16H24N2S/c1-2-14-7-4-3-5-12-18(14)13-16-10-9-15(19-16)8-6-11-17/h9-10,14H,2-5,7,11-13,17H2,1H3
InChIKeyWPXOYFFMXQZKAR-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.21
Rot. Bonds3

About 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine

3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 104691406) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID104691406
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESCCC1CCCCCN1Cc1ccc(C#CCN)s1
InChIInChI=1S/C16H24N2S/c1-2-14-7-4-3-5-12-18(14)13-16-10-9-15(19-16)8-6-11-17/h9-10,14H,2-5,7,11-13,17H2,1H3
InChIKeyWPXOYFFMXQZKAR-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

3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 104691414
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone
CID 104691242
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 79315064
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
N-[[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107557439
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 104691411
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 116816689
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 115311784
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]piperidine
CID 63386907
N-[[5-[(2-ethylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 107555469

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 104691406) is 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine is CCC1CCCCCN1Cc1ccc(C#CCN)s1.
What is the InChIKey of 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is WPXOYFFMXQZKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-14-7-4-3-5-12-18(14)13-16-10-9-15(19-16)8-6-11-17/h9-10,14H,2-5,7,11-13,17H2,1H3.
What are the key properties of 3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-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-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 104691406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).