1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine

C11H18N2O3S — CID 105065316

IUPAC1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine
SMILESCOc1cnccc1C(N)CCCS(C)(=O)=O
InChIInChI=1S/C11H18N2O3S/c1-16-11-8-13-6-5-9(11)10(12)4-3-7-17(2,14)15/h5-6,8,10H,3-4,7,12H2,1-2H3
InChIKeyCXWZCKUBOCCATP-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.91
Rot. Bonds6

About 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine

1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine (PubChem CID 105065316) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine
PubChem CID105065316
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine
SMILESCOc1cnccc1C(N)CCCS(C)(=O)=O
InChIInChI=1S/C11H18N2O3S/c1-16-11-8-13-6-5-9(11)10(12)4-3-7-17(2,14)15/h5-6,8,10H,3-4,7,12H2,1-2H3
InChIKeyCXWZCKUBOCCATP-UHFFFAOYSA-N
XLogP0.91
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxy-4-pyridinyl)propan-1-amine
CID 105065142
4-methylsulfonyl-1-pyrazin-2-ylbutan-1-amine
CID 63192450
1-(3-methoxy-4-pyridinyl)-2-propoxyethanamine
CID 105065820
1-(3-chloro-4-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082589
2-(4-bromo-2-fluorophenyl)-1-(3-methoxy-4-pyridinyl)ethanamine
CID 105065429
1-(3-methoxy-4-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105066124
2-(2,5-dichlorophenyl)-1-(3-methoxy-4-pyridinyl)ethanamine
CID 105065635
[1-(4-methyl-3-pyridinyl)-4-methylsulfonylbutyl]hydrazine
CID 105279776
1-(3-methoxy-4-pyridinyl)pentan-1-ol
CID 105066220
1-(3-methyl-2-pyridinyl)-4-methylsulfonylbutan-1-amine
CID 63192413
4-methylsulfonyl-1-naphthalen-1-ylbutan-1-amine
CID 63192592
1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 65145489

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine (CID 105065316) is 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine is COc1cnccc1C(N)CCCS(C)(=O)=O.
What is the InChIKey of 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is CXWZCKUBOCCATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-16-11-8-13-6-5-9(11)10(12)4-3-7-17(2,14)15/h5-6,8,10H,3-4,7,12H2,1-2H3.
What are the key properties of 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine?
1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 258.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-pyridinyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 105065316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).