4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine

C17H22N2OS — CID 115972889

IUPAC4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C17H22N2OS/c1-14(10-13-21(2)20)19-17(15-6-4-3-5-7-15)16-8-11-18-12-9-16/h3-9,11-12,14,17,19H,10,13H2,1-2H3
InChIKeyXYKPEKVXECQIHP-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.92
Rot. Bonds7

About 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine

4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine (PubChem CID 115972889) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine
PubChem CID115972889
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C17H22N2OS/c1-14(10-13-21(2)20)19-17(15-6-4-3-5-7-15)16-8-11-18-12-9-16/h3-9,11-12,14,17,19H,10,13H2,1-2H3
InChIKeyXYKPEKVXECQIHP-UHFFFAOYSA-N
XLogP2.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[phenyl(pyridin-4-yl)methyl]amino]propan-1-ol
CID 114982552
2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 115974879
(1S)-N-[phenyl(pyridin-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81388446
1-phenyl-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81405685
N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893189
2-(benzhydrylamino)propan-1-ol
CID 43499566
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544
1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 43608190
(2R)-1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 113357070
4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine
CID 115893114
N-benzhydryl-1-methylsulfonylpropan-2-amine
CID 64629502
3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 115971802

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine (CID 115972889) is 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine is CC(CCS(C)=O)NC(c1ccccc1)c1ccncc1.
What is the InChIKey of 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine?
The InChIKey is XYKPEKVXECQIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-14(10-13-21(2)20)19-17(15-6-4-3-5-7-15)16-8-11-18-12-9-16/h3-9,11-12,14,17,19H,10,13H2,1-2H3.
What are the key properties of 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine?
4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine has a molecular weight of 302.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 115972889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).