2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine

C16H20N2OS — CID 115974879

IUPAC2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine
SMILESCC(CNC(c1ccccc1)c1ccncc1)S(C)=O
InChIInChI=1S/C16H20N2OS/c1-13(20(2)19)12-18-16(14-6-4-3-5-7-14)15-8-10-17-11-9-15/h3-11,13,16,18H,12H2,1-2H3
InChIKeyNNKQXHOAIHSQAM-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.53
Rot. Bonds6

About 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine

2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine (PubChem CID 115974879) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine
PubChem CID115974879
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine
SMILESCC(CNC(c1ccccc1)c1ccncc1)S(C)=O
InChIInChI=1S/C16H20N2OS/c1-13(20(2)19)12-18-16(14-6-4-3-5-7-14)15-8-10-17-11-9-15/h3-11,13,16,18H,12H2,1-2H3
InChIKeyNNKQXHOAIHSQAM-UHFFFAOYSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfinyl-N-(1-pyridin-4-ylethyl)propan-1-amine
CID 115896159
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
2-methyl-N-(2-methylsulfinylpropyl)-1-phenylpropan-1-amine
CID 115898754
(1R)-2-[[(R)-phenyl(pyridin-4-yl)methyl]amino]-1-pyridin-4-ylethanol
CID 99852293
N-(1,2-diphenylethyl)-2-methylsulfinylpropan-1-amine
CID 115896303
4-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]butan-2-amine
CID 115972889
N-(2,2-diphenylethyl)-2-methylsulfinylpropan-1-amine
CID 103897213
1-(4-methylphenyl)-2-[[phenyl(pyridin-4-yl)methyl]amino]ethanol
CID 110010234
1-methoxy-3-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 63930265
3,3-dimethyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 60697579
3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 115971802

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine?
The IUPAC name of 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine (CID 115974879) is 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine?
The canonical SMILES for 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine is CC(CNC(c1ccccc1)c1ccncc1)S(C)=O.
What is the InChIKey of 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine?
The InChIKey is NNKQXHOAIHSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-13(20(2)19)12-18-16(14-6-4-3-5-7-14)15-8-10-17-11-9-15/h3-11,13,16,18H,12H2,1-2H3.
What are the key properties of 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine?
2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine has a molecular weight of 288.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115974879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).