3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine

C12H20N2O3S — CID 82896451

IUPAC3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine
SMILESCOc1cc(C)nc(CS(=O)(=O)C(C)CCN)c1
InChIInChI=1S/C12H20N2O3S/c1-9-6-12(17-3)7-11(14-9)8-18(15,16)10(2)4-5-13/h6-7,10H,4-5,8,13H2,1-3H3
InChIKeyDRNLVMPQADDTIA-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.05
Rot. Bonds6

About 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine

3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine (PubChem CID 82896451) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine
PubChem CID82896451
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine
SMILESCOc1cc(C)nc(CS(=O)(=O)C(C)CCN)c1
InChIInChI=1S/C12H20N2O3S/c1-9-6-12(17-3)7-11(14-9)8-18(15,16)10(2)4-5-13/h6-7,10H,4-5,8,13H2,1-3H3
InChIKeyDRNLVMPQADDTIA-UHFFFAOYSA-N
XLogP1.05
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-2-amine
CID 82896360
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
6-amino-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]hexanoic acid
CID 113440529
O-[(4-methoxy-6-methyl-2-pyridinyl)methyl]hydroxylamine
CID 82893104
(4-methoxy-6-methyl-2-pyridinyl)methylhydrazine
CID 82893343
4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
CID 106794559
3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195407
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-methylbutanoic acid
CID 82893724
3-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-oxopropanoic acid
CID 103973248
(1R)-1-(4-chlorophenyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]ethanamine
CID 82893911
1-[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]triazol-4-yl]butan-1-amine
CID 106229070
1-[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethanamine
CID 82891992

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine (CID 82896451) is 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine is COc1cc(C)nc(CS(=O)(=O)C(C)CCN)c1.
What is the InChIKey of 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine?
The InChIKey is DRNLVMPQADDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9-6-12(17-3)7-11(14-9)8-18(15,16)10(2)4-5-13/h6-7,10H,4-5,8,13H2,1-3H3.
What are the key properties of 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine?
3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine has a molecular weight of 272.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 82896451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).