N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine

C17H28N2S — CID 170623107

IUPACN-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine
SMILESCCCC(C)SN1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C17H28N2S/c1-3-7-15(2)20-19-12-10-17(11-13-19)18-14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,3,7,10-14H2,1-2H3
InChIKeyOKBOGHAFWYJUOD-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.08
Rot. Bonds7

About N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine

N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine (PubChem CID 170623107) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine
PubChem CID170623107
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine
SMILESCCCC(C)SN1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C17H28N2S/c1-3-7-15(2)20-19-12-10-17(11-13-19)18-14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,3,7,10-14H2,1-2H3
InChIKeyOKBOGHAFWYJUOD-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine?
The IUPAC name of N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine (CID 170623107) is N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine.
What is the SMILES notation for N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine?
The canonical SMILES for N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine is CCCC(C)SN1CCC(NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine?
The InChIKey is OKBOGHAFWYJUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-3-7-15(2)20-19-12-10-17(11-13-19)18-14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,3,7,10-14H2,1-2H3.
What are the key properties of N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine?
N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine has a molecular weight of 292.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine is sourced from PubChem (CID 170623107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).