4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol

C12H26N2OS — CID 79359742

IUPAC4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol
SMILESCSC1(CN)CCN(CCC(C)(C)O)CC1
InChIInChI=1S/C12H26N2OS/c1-11(2,15)4-7-14-8-5-12(10-13,16-3)6-9-14/h15H,4-10,13H2,1-3H3
InChIKeyQMGNSSKPUFULOV-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.30
Rot. Bonds5

About 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol

4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol (PubChem CID 79359742) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol
PubChem CID79359742
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol
SMILESCSC1(CN)CCN(CCC(C)(C)O)CC1
InChIInChI=1S/C12H26N2OS/c1-11(2,15)4-7-14-8-5-12(10-13,16-3)6-9-14/h15H,4-10,13H2,1-3H3
InChIKeyQMGNSSKPUFULOV-UHFFFAOYSA-N
XLogP1.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol (CID 79359742) is 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol is CSC1(CN)CCN(CCC(C)(C)O)CC1.
What is the InChIKey of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol?
The InChIKey is QMGNSSKPUFULOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-11(2,15)4-7-14-8-5-12(10-13,16-3)6-9-14/h15H,4-10,13H2,1-3H3.
What are the key properties of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol?
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol has a molecular weight of 246.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 79359742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).