2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine

C14H28N2S — CID 80585593

IUPAC2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCC(C)CNCC1CCN(CC2CCCS2)C1
InChIInChI=1S/C14H28N2S/c1-12(2)8-15-9-13-5-6-16(10-13)11-14-4-3-7-17-14/h12-15H,3-11H2,1-2H3
InChIKeyTWRUDTLISDOPNY-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.45
Rot. Bonds6

About 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine

2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 80585593) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID80585593
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCC(C)CNCC1CCN(CC2CCCS2)C1
InChIInChI=1S/C14H28N2S/c1-12(2)8-15-9-13-5-6-16(10-13)11-14-4-3-7-17-14/h12-15H,3-11H2,1-2H3
InChIKeyTWRUDTLISDOPNY-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine (CID 80585593) is 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine is CC(C)CNCC1CCN(CC2CCCS2)C1.
What is the InChIKey of 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is TWRUDTLISDOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-12(2)8-15-9-13-5-6-16(10-13)11-14-4-3-7-17-14/h12-15H,3-11H2,1-2H3.
What are the key properties of 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 256.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(thiolan-2-ylmethyl)pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 80585593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).