N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine

C19H26N4S — CID 59322103

IUPACN-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCN(Cc1cn(C23CC4CC(CC(C4)C2)C3)nn1)Cc1cccs1
InChIInChI=1S/C19H26N4S/c1-22(13-18-3-2-4-24-18)11-17-12-23(21-20-17)19-8-14-5-15(9-19)7-16(6-14)10-19/h2-4,12,14-16H,5-11,13H2,1H3
InChIKeyNNMYAEJUROEVJX-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.90
Rot. Bonds5

About N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine

N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (PubChem CID 59322103) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
PubChem CID59322103
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC NameN-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCN(Cc1cn(C23CC4CC(CC(C4)C2)C3)nn1)Cc1cccs1
InChIInChI=1S/C19H26N4S/c1-22(13-18-3-2-4-24-18)11-17-12-23(21-20-17)19-8-14-5-15(9-19)7-16(6-14)10-19/h2-4,12,14-16H,5-11,13H2,1H3
InChIKeyNNMYAEJUROEVJX-UHFFFAOYSA-N
XLogP3.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (CID 59322103) is N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is CN(Cc1cn(C23CC4CC(CC(C4)C2)C3)nn1)Cc1cccs1.
What is the InChIKey of N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The InChIKey is NNMYAEJUROEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S/c1-22(13-18-3-2-4-24-18)11-17-12-23(21-20-17)19-8-14-5-15(9-19)7-16(6-14)10-19/h2-4,12,14-16H,5-11,13H2,1H3.
What are the key properties of N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine has a molecular weight of 342.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 59322103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).