3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine

C13H20N2O2S — CID 80687838

IUPAC3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine
SMILESCC(CS(=O)(=O)N1CC(C)(N)C1)c1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-11(12-6-4-3-5-7-12)8-18(16,17)15-9-13(2,14)10-15/h3-7,11H,8-10,14H2,1-2H3
InChIKeyMBSJEXUMQRQNSF-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.15
Rot. Bonds4

About 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine

3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine (PubChem CID 80687838) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine.

Molecular Properties

Compound Name3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine
PubChem CID80687838
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine
SMILESCC(CS(=O)(=O)N1CC(C)(N)C1)c1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-11(12-6-4-3-5-7-12)8-18(16,17)15-9-13(2,14)10-15/h3-7,11H,8-10,14H2,1-2H3
InChIKeyMBSJEXUMQRQNSF-UHFFFAOYSA-N
XLogP1.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine?
The IUPAC name of 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine (CID 80687838) is 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine.
What is the SMILES notation for 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine?
The canonical SMILES for 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine is CC(CS(=O)(=O)N1CC(C)(N)C1)c1ccccc1.
What is the InChIKey of 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine?
The InChIKey is MBSJEXUMQRQNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11(12-6-4-3-5-7-12)8-18(16,17)15-9-13(2,14)10-15/h3-7,11H,8-10,14H2,1-2H3.
What are the key properties of 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine?
3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine has a molecular weight of 268.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine is sourced from PubChem (CID 80687838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).