3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol

C12H26N2O3S — CID 79613327

IUPAC3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
SMILESCC(CCO)CNCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H26N2O3S/c1-11(5-7-15)8-13-9-12-4-3-6-14(10-12)18(2,16)17/h11-13,15H,3-10H2,1-2H3
InChIKeyNHGOUHQAWDDBBV-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.27
Rot. Bonds7

About 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol

3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol (PubChem CID 79613327) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
PubChem CID79613327
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
SMILESCC(CCO)CNCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H26N2O3S/c1-11(5-7-15)8-13-9-12-4-3-6-14(10-12)18(2,16)17/h11-13,15H,3-10H2,1-2H3
InChIKeyNHGOUHQAWDDBBV-UHFFFAOYSA-N
XLogP0.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79611765
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
CID 79610716
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064
2-methyl-N-[[1-(methylsulfonylmethylsulfonyl)piperidin-3-yl]methyl]propan-1-amine
CID 82843502
3-[(2-methylpropylamino)methyl]-N-propan-2-ylpiperidine-1-sulfonamide
CID 114813108
3-[[(1-methylsulfonylpiperidin-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 106132238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
The IUPAC name of 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol (CID 79613327) is 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol is CC(CCO)CNCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
The InChIKey is NHGOUHQAWDDBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(5-7-15)8-13-9-12-4-3-6-14(10-12)18(2,16)17/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol?
3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol has a molecular weight of 278.42 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol is sourced from PubChem (CID 79613327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).