3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine

C12H20N2OS — CID 115894496

IUPAC3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1ccccn1
InChIInChI=1S/C12H20N2OS/c1-10(16(3)15)7-9-13-11(2)12-6-4-5-8-14-12/h4-6,8,10-11,13H,7,9H2,1-3H3
InChIKeyIADBVLNBSPXQEV-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.89
Rot. Bonds6

About 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine

3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine (PubChem CID 115894496) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine
PubChem CID115894496
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1ccccn1
InChIInChI=1S/C12H20N2OS/c1-10(16(3)15)7-9-13-11(2)12-6-4-5-8-14-12/h4-6,8,10-11,13H,7,9H2,1-3H3
InChIKeyIADBVLNBSPXQEV-UHFFFAOYSA-N
XLogP1.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
3,3-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]butan-1-amine
CID 81399957
3-(1-pyridin-2-ylethylamino)propan-1-ol
CID 2772086
N'-tert-butyl-N-[(1R)-1-pyridin-2-ylethyl]ethane-1,2-diamine
CID 107445925
1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea
CID 97351423
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
1-(1-pyridin-2-ylethylamino)propan-2-ol
CID 43499405
N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine
CID 81402313
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 81401879

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine (CID 115894496) is 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine is CC(NCCC(C)S(C)=O)c1ccccn1.
What is the InChIKey of 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine?
The InChIKey is IADBVLNBSPXQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-10(16(3)15)7-9-13-11(2)12-6-4-5-8-14-12/h4-6,8,10-11,13H,7,9H2,1-3H3.
What are the key properties of 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine?
3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine has a molecular weight of 240.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine is sourced from PubChem (CID 115894496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).