[1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine

C15H22N2OS — CID 117446773

IUPAC[1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc(SC2COC2)cc1
InChIInChI=1S/C15H22N2OS/c1-17-8-11(7-16)6-15(17)12-2-4-13(5-3-12)19-14-9-18-10-14/h2-5,11,14-15H,6-10,16H2,1H3
InChIKeyLCLFHMPBMUQEHG-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.13
Rot. Bonds4

About [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine

[1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine (PubChem CID 117446773) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
PubChem CID117446773
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name[1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc(SC2COC2)cc1
InChIInChI=1S/C15H22N2OS/c1-17-8-11(7-16)6-15(17)12-2-4-13(5-3-12)19-14-9-18-10-14/h2-5,11,14-15H,6-10,16H2,1H3
InChIKeyLCLFHMPBMUQEHG-UHFFFAOYSA-N
XLogP2.13
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine (CID 117446773) is [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1ccc(SC2COC2)cc1.
What is the InChIKey of [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
The InChIKey is LCLFHMPBMUQEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-17-8-11(7-16)6-15(17)12-2-4-13(5-3-12)19-14-9-18-10-14/h2-5,11,14-15H,6-10,16H2,1H3.
What are the key properties of [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
[1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine has a molecular weight of 278.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[4-(oxetan-3-ylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117446773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).