4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine

C16H26N2O2S — CID 81011290

IUPAC4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
SMILESCS(=O)(=O)N1CCCC(CCC(CN)c2ccccc2)C1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)18-11-5-6-14(13-18)9-10-16(12-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,17H2,1H3
InChIKeyRCYIIWJHFIOLGI-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.18
Rot. Bonds6

About 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine

4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine (PubChem CID 81011290) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine.

Molecular Properties

Compound Name4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
PubChem CID81011290
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
SMILESCS(=O)(=O)N1CCCC(CCC(CN)c2ccccc2)C1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)18-11-5-6-14(13-18)9-10-16(12-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,17H2,1H3
InChIKeyRCYIIWJHFIOLGI-UHFFFAOYSA-N
XLogP2.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
2-benzyl-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619745
2-fluoro-3-(1-methylsulfonylpiperidin-3-yl)-2-phenylpropan-1-amine
CID 115918066
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
1-(1-methylsulfonylpiperidin-3-yl)-3-phenylsulfanylpropan-2-ol
CID 79609797
2-[1-hydrazinyl-2-(1-methylsulfonylpiperidin-3-yl)ethyl]aniline
CID 105223840
3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine
CID 79620394
3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-phenylpropan-2-amine
CID 79609569
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
1-(2-iodophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 115820325

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine?
The IUPAC name of 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine (CID 81011290) is 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine.
What is the SMILES notation for 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine?
The canonical SMILES for 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine is CS(=O)(=O)N1CCCC(CCC(CN)c2ccccc2)C1.
What is the InChIKey of 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine?
The InChIKey is RCYIIWJHFIOLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-21(19,20)18-11-5-6-14(13-18)9-10-16(12-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,17H2,1H3.
What are the key properties of 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine?
4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine is sourced from PubChem (CID 81011290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).