N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline

C17H22N2S — CID 134926463

IUPACN-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline
SMILESc1ccc(N(CCN2CCCC2)Cc2cccs2)cc1
InChIInChI=1S/C17H22N2S/c1-2-7-16(8-3-1)19(15-17-9-6-14-20-17)13-12-18-10-4-5-11-18/h1-3,6-9,14H,4-5,10-13,15H2
InChIKeyLNMKREVYIZFUAW-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.85
Rot. Bonds6

About N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline

N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline (PubChem CID 134926463) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline
PubChem CID134926463
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline
SMILESc1ccc(N(CCN2CCCC2)Cc2cccs2)cc1
InChIInChI=1S/C17H22N2S/c1-2-7-16(8-3-1)19(15-17-9-6-14-20-17)13-12-18-10-4-5-11-18/h1-3,6-9,14H,4-5,10-13,15H2
InChIKeyLNMKREVYIZFUAW-UHFFFAOYSA-N
XLogP3.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline (CID 134926463) is N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline is c1ccc(N(CCN2CCCC2)Cc2cccs2)cc1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is LNMKREVYIZFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-2-7-16(8-3-1)19(15-17-9-6-14-20-17)13-12-18-10-4-5-11-18/h1-3,6-9,14H,4-5,10-13,15H2.
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline?
N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 286.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 134926463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).