N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine

C16H21NOS — CID 80728494

IUPACN-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(COc2ccc(C)cc2)c(C)s1
InChIInChI=1S/C16H21NOS/c1-4-17-10-16-9-14(13(3)19-16)11-18-15-7-5-12(2)6-8-15/h5-9,17H,4,10-11H2,1-3H3
InChIKeyUTRUPBVGCABABN-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.05
Rot. Bonds6

About N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine

N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine (PubChem CID 80728494) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
PubChem CID80728494
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC NameN-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(COc2ccc(C)cc2)c(C)s1
InChIInChI=1S/C16H21NOS/c1-4-17-10-16-9-14(13(3)19-16)11-18-15-7-5-12(2)6-8-15/h5-9,17H,4,10-11H2,1-3H3
InChIKeyUTRUPBVGCABABN-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine (CID 80728494) is N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine is CCNCc1cc(COc2ccc(C)cc2)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is UTRUPBVGCABABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-4-17-10-16-9-14(13(3)19-16)11-18-15-7-5-12(2)6-8-15/h5-9,17H,4,10-11H2,1-3H3.
What are the key properties of N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80728494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).