2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine

C13H22N2O2S — CID 107757364

IUPAC2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESCC(C)C(C)S(=O)(=O)CCNCc1cccnc1
InChIInChI=1S/C13H22N2O2S/c1-11(2)12(3)18(16,17)8-7-15-10-13-5-4-6-14-9-13/h4-6,9,11-12,15H,7-8,10H2,1-3H3
InChIKeyMXJJVQTVPRFBBG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.63
Rot. Bonds7

About 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine

2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 107757364) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID107757364
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESCC(C)C(C)S(=O)(=O)CCNCc1cccnc1
InChIInChI=1S/C13H22N2O2S/c1-11(2)12(3)18(16,17)8-7-15-10-13-5-4-6-14-9-13/h4-6,9,11-12,15H,7-8,10H2,1-3H3
InChIKeyMXJJVQTVPRFBBG-UHFFFAOYSA-N
XLogP1.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)ethanamine
CID 106513112
3-[[3-(sulfamoylamino)propylamino]methyl]pyridine
CID 114959317
2-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 54973657
N-(pyridin-3-ylmethyl)propan-1-amine;yttrium
CID 59057937
N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-3-sulfonamide
CID 43605828
3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 106030719
2-methoxy-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17294523
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
4-[2-(pyridin-3-ylmethylamino)ethyl]benzenesulfonamide
CID 4718104
3-methylsulfanyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28671888
N-(pyridin-3-ylmethyl)octan-1-amine;hydrochloride
CID 17331176

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine (CID 107757364) is 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine is CC(C)C(C)S(=O)(=O)CCNCc1cccnc1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is MXJJVQTVPRFBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11(2)12(3)18(16,17)8-7-15-10-13-5-4-6-14-9-13/h4-6,9,11-12,15H,7-8,10H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine?
2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 270.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 107757364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).