1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine

C11H23ClN2O2S — CID 79622216

IUPAC1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine
SMILESCCC(CCl)NCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H23ClN2O2S/c1-3-11(7-12)13-8-10-5-4-6-14(9-10)17(2,15)16/h10-11,13H,3-9H2,1-2H3
InChIKeyIVMOHSUDSSJHMJ-UHFFFAOYSA-N
MW282.84 g/mol
LogP1.26
Rot. Bonds6

About 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine

1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine (PubChem CID 79622216) has the molecular formula C11H23ClN2O2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine
PubChem CID79622216
Molecular FormulaC11H23ClN2O2S
Molecular Weight282.84 g/mol
Exact Mass282.12
IUPAC Name1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine
SMILESCCC(CCl)NCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H23ClN2O2S/c1-3-11(7-12)13-8-10-5-4-6-14(9-10)17(2,15)16/h10-11,13H,3-9H2,1-2H3
InChIKeyIVMOHSUDSSJHMJ-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
1-cyclopentyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79609473
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
1-methylsulfinyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 113486455
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79611765
N-methyl-6-(1-methylsulfonylpiperidin-3-yl)hexan-3-amine
CID 79622916
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine (CID 79622216) is 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine is CCC(CCl)NCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine?
The InChIKey is IVMOHSUDSSJHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O2S/c1-3-11(7-12)13-8-10-5-4-6-14(9-10)17(2,15)16/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine?
1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine has a molecular weight of 282.84 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 79622216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).