N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine

C16H24N2S — CID 79222597

IUPACN-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine
SMILESc1ccc(SCCN2CCCC2CNC2CC2)cc1
InChIInChI=1S/C16H24N2S/c1-2-6-16(7-3-1)19-12-11-18-10-4-5-15(18)13-17-14-8-9-14/h1-3,6-7,14-15,17H,4-5,8-13H2
InChIKeyXPQIELOOMOWHBF-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.00
Rot. Bonds7

About N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine

N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine (PubChem CID 79222597) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine
PubChem CID79222597
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine
SMILESc1ccc(SCCN2CCCC2CNC2CC2)cc1
InChIInChI=1S/C16H24N2S/c1-2-6-16(7-3-1)19-12-11-18-10-4-5-15(18)13-17-14-8-9-14/h1-3,6-7,14-15,17H,4-5,8-13H2
InChIKeyXPQIELOOMOWHBF-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine (CID 79222597) is N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine is c1ccc(SCCN2CCCC2CNC2CC2)cc1.
What is the InChIKey of N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine?
The InChIKey is XPQIELOOMOWHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-6-16(7-3-1)19-12-11-18-10-4-5-15(18)13-17-14-8-9-14/h1-3,6-7,14-15,17H,4-5,8-13H2.
What are the key properties of N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine?
N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine has a molecular weight of 276.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 79222597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).