2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine

C12H20N2O3S — CID 81187622

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine
SMILESCOc1c(C)cnc(CS(=O)(=O)C(C)CN)c1C
InChIInChI=1S/C12H20N2O3S/c1-8-6-14-11(10(3)12(8)17-4)7-18(15,16)9(2)5-13/h6,9H,5,7,13H2,1-4H3
InChIKeyPUZOANATDWSXBP-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.97
Rot. Bonds5

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine (PubChem CID 81187622) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine
PubChem CID81187622
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine
SMILESCOc1c(C)cnc(CS(=O)(=O)C(C)CN)c1C
InChIInChI=1S/C12H20N2O3S/c1-8-6-14-11(10(3)12(8)17-4)7-18(15,16)9(2)5-13/h6,9H,5,7,13H2,1-4H3
InChIKeyPUZOANATDWSXBP-UHFFFAOYSA-N
XLogP0.97
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine (CID 81187622) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine is COc1c(C)cnc(CS(=O)(=O)C(C)CN)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine?
The InChIKey is PUZOANATDWSXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8-6-14-11(10(3)12(8)17-4)7-18(15,16)9(2)5-13/h6,9H,5,7,13H2,1-4H3.
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine has a molecular weight of 272.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]propan-1-amine is sourced from PubChem (CID 81187622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).