N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine

C12H25ClN2O2S — CID 79622478

IUPACN-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
SMILESCCCN(CCCl)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H25ClN2O2S/c1-3-7-14(9-6-13)10-12-5-4-8-15(11-12)18(2,16)17/h12H,3-11H2,1-2H3
InChIKeyUEGRRGYFKWEJFJ-UHFFFAOYSA-N
MW296.86 g/mol
LogP1.61
Rot. Bonds7

About N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine

N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine (PubChem CID 79622478) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
PubChem CID79622478
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC NameN-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
SMILESCCCN(CCCl)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H25ClN2O2S/c1-3-7-14(9-6-13)10-12-5-4-8-15(11-12)18(2,16)17/h12H,3-11H2,1-2H3
InChIKeyUEGRRGYFKWEJFJ-UHFFFAOYSA-N
XLogP1.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
CID 79612634
N-[(1-methylpyrazol-4-yl)methyl]-N-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 97045093
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735
N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
CID 102861031
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
CID 79609989
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-N-propylpyrrolidin-3-amine
CID 79610967
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
CID 79622675
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042
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 N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine (CID 79622478) is N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine is CCCN(CCCl)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine?
The InChIKey is UEGRRGYFKWEJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O2S/c1-3-7-14(9-6-13)10-12-5-4-8-15(11-12)18(2,16)17/h12H,3-11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine?
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine has a molecular weight of 296.86 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).