1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone

C15H22N2OS — CID 103440850

IUPAC1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone
SMILESCC1CCN(C(=O)CSc2ccccc2)C(CN)C1
InChIInChI=1S/C15H22N2OS/c1-12-7-8-17(13(9-12)10-16)15(18)11-19-14-5-3-2-4-6-14/h2-6,12-13H,7-11,16H2,1H3
InChIKeyQWPJXMRRLNSMEV-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.36
Rot. Bonds4

About 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone

1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 103440850) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID103440850
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone
SMILESCC1CCN(C(=O)CSc2ccccc2)C(CN)C1
InChIInChI=1S/C15H22N2OS/c1-12-7-8-17(13(9-12)10-16)15(18)11-19-14-5-3-2-4-6-14/h2-6,12-13H,7-11,16H2,1H3
InChIKeyQWPJXMRRLNSMEV-UHFFFAOYSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone (CID 103440850) is 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone is CC1CCN(C(=O)CSc2ccccc2)C(CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is QWPJXMRRLNSMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12-7-8-17(13(9-12)10-16)15(18)11-19-14-5-3-2-4-6-14/h2-6,12-13H,7-11,16H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 278.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 103440850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).