N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine

C14H22N2O2S — CID 115299929

IUPACN-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine
SMILESCNC1CCN(C(C)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H22N2O2S/c1-11(16-9-8-13(10-16)15-2)12-4-6-14(7-5-12)19(3,17)18/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyYXTWPDDMZJWMBS-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.44
Rot. Bonds4

About N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine

N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine (PubChem CID 115299929) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine
PubChem CID115299929
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine
SMILESCNC1CCN(C(C)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H22N2O2S/c1-11(16-9-8-13(10-16)15-2)12-4-6-14(7-5-12)19(3,17)18/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyYXTWPDDMZJWMBS-UHFFFAOYSA-N
XLogP1.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine (CID 115299929) is N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine is CNC1CCN(C(C)c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine?
The InChIKey is YXTWPDDMZJWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11(16-9-8-13(10-16)15-2)12-4-6-14(7-5-12)19(3,17)18/h4-7,11,13,15H,8-10H2,1-3H3.
What are the key properties of N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine?
N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine has a molecular weight of 282.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 115299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).