3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile

C11H21N3O2S — CID 113249300

IUPAC3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
SMILESCN(CCC#N)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H21N3O2S/c1-13(7-4-6-12)9-11-5-3-8-14(10-11)17(2,15)16/h11H,3-5,7-10H2,1-2H3
InChIKeyLWDRKSLKVPKUCT-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.50
Rot. Bonds5

About 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile

3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile (PubChem CID 113249300) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
PubChem CID113249300
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
SMILESCN(CCC#N)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H21N3O2S/c1-13(7-4-6-12)9-11-5-3-8-14(10-11)17(2,15)16/h11H,3-5,7-10H2,1-2H3
InChIKeyLWDRKSLKVPKUCT-UHFFFAOYSA-N
XLogP0.50
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
N-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyrazol-1-ylethanamine
CID 97045100
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
CID 102861031
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407
N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
CID 79612634
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
CID 79612367
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
CID 79609989
4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
CID 79612396

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile (CID 113249300) is 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile is CN(CCC#N)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile?
The InChIKey is LWDRKSLKVPKUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-13(7-4-6-12)9-11-5-3-8-14(10-11)17(2,15)16/h11H,3-5,7-10H2,1-2H3.
What are the key properties of 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile?
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile has a molecular weight of 259.37 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 113249300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).