N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine

C13H22N2S — CID 80727922

IUPACN-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(CN2CCCC2)c(C)s1
InChIInChI=1S/C13H22N2S/c1-3-14-9-13-8-12(11(2)16-13)10-15-6-4-5-7-15/h8,14H,3-7,9-10H2,1-2H3
InChIKeyCKKIHSSUOBLGLY-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.76
Rot. Bonds5

About N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine

N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 80727922) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
PubChem CID80727922
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(CN2CCCC2)c(C)s1
InChIInChI=1S/C13H22N2S/c1-3-14-9-13-8-12(11(2)16-13)10-15-6-4-5-7-15/h8,14H,3-7,9-10H2,1-2H3
InChIKeyCKKIHSSUOBLGLY-UHFFFAOYSA-N
XLogP2.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.76
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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine (CID 80727922) is N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine is CCNCc1cc(CN2CCCC2)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is CKKIHSSUOBLGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-14-9-13-8-12(11(2)16-13)10-15-6-4-5-7-15/h8,14H,3-7,9-10H2,1-2H3.
What are the key properties of N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 238.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80727922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).