[4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine

C17H28N2S — CID 114333073

IUPAC[4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C17H28N2S/c1-20-17(15-18)10-13-19(14-11-17)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15,18H2,1H3
InChIKeyYFLLMFROSCYWNU-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.17
Rot. Bonds7

About [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine

[4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine (PubChem CID 114333073) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine
PubChem CID114333073
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name[4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C17H28N2S/c1-20-17(15-18)10-13-19(14-11-17)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15,18H2,1H3
InChIKeyYFLLMFROSCYWNU-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine?
The IUPAC name of [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine (CID 114333073) is [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine is CSC1(CN)CCN(CCCCc2ccccc2)CC1.
What is the InChIKey of [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine?
The InChIKey is YFLLMFROSCYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-20-17(15-18)10-13-19(14-11-17)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15,18H2,1H3.
What are the key properties of [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine?
[4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine has a molecular weight of 292.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-1-(4-phenylbutyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 114333073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).