2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine

C18H27NS — CID 79987478

IUPAC2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
SMILESCc1cc(C(N)CC23CC4CC(CC(C4)C2)C3)c(C)s1
InChIInChI=1S/C18H27NS/c1-11-3-16(12(2)20-11)17(19)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15,17H,4-10,19H2,1-2H3
InChIKeyXLPXEURDTYXLGY-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.97
Rot. Bonds3

About 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine

2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine (PubChem CID 79987478) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
PubChem CID79987478
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
SMILESCc1cc(C(N)CC23CC4CC(CC(C4)C2)C3)c(C)s1
InChIInChI=1S/C18H27NS/c1-11-3-16(12(2)20-11)17(19)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15,17H,4-10,19H2,1-2H3
InChIKeyXLPXEURDTYXLGY-UHFFFAOYSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The IUPAC name of 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine (CID 79987478) is 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The canonical SMILES for 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine is Cc1cc(C(N)CC23CC4CC(CC(C4)C2)C3)c(C)s1.
What is the InChIKey of 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The InChIKey is XLPXEURDTYXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-11-3-16(12(2)20-11)17(19)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15,17H,4-10,19H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine has a molecular weight of 289.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine is sourced from PubChem (CID 79987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).