N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine

C14H21N3S — CID 80728744

IUPACN-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(Cn2cnc(C)c2C)c(C)s1
InChIInChI=1S/C14H21N3S/c1-5-15-7-14-6-13(12(4)18-14)8-17-9-16-10(2)11(17)3/h6,9,15H,5,7-8H2,1-4H3
InChIKeyXCOOCJTZUWGZHX-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.03
Rot. Bonds5

About N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine

N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine (PubChem CID 80728744) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
PubChem CID80728744
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(Cn2cnc(C)c2C)c(C)s1
InChIInChI=1S/C14H21N3S/c1-5-15-7-14-6-13(12(4)18-14)8-17-9-16-10(2)11(17)3/h6,9,15H,5,7-8H2,1-4H3
InChIKeyXCOOCJTZUWGZHX-UHFFFAOYSA-N
XLogP3.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine (CID 80728744) is N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine is CCNCc1cc(Cn2cnc(C)c2C)c(C)s1.
What is the InChIKey of N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
The InChIKey is XCOOCJTZUWGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-5-15-7-14-6-13(12(4)18-14)8-17-9-16-10(2)11(17)3/h6,9,15H,5,7-8H2,1-4H3.
What are the key properties of N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine has a molecular weight of 263.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80728744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).