[1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine

C14H22N2S — CID 117379930

IUPAC[1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine
SMILESCSc1ccc(C2CC(CN)CN2C)c(C)c1
InChIInChI=1S/C14H22N2S/c1-10-6-12(17-3)4-5-13(10)14-7-11(8-15)9-16(14)2/h4-6,11,14H,7-9,15H2,1-3H3
InChIKeyYKLVKBIJJYUIQK-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.67
Rot. Bonds3

About [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine

[1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine (PubChem CID 117379930) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine
PubChem CID117379930
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name[1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine
SMILESCSc1ccc(C2CC(CN)CN2C)c(C)c1
InChIInChI=1S/C14H22N2S/c1-10-6-12(17-3)4-5-13(10)14-7-11(8-15)9-16(14)2/h4-6,11,14H,7-9,15H2,1-3H3
InChIKeyYKLVKBIJJYUIQK-UHFFFAOYSA-N
XLogP2.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine (CID 117379930) is [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine is CSc1ccc(C2CC(CN)CN2C)c(C)c1.
What is the InChIKey of [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is YKLVKBIJJYUIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10-6-12(17-3)4-5-13(10)14-7-11(8-15)9-16(14)2/h4-6,11,14H,7-9,15H2,1-3H3.
What are the key properties of [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine?
[1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 250.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(2-methyl-4-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117379930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).