N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine

C13H25BrN2O2S — CID 102861031

IUPACN-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
SMILESCS(=O)(=O)N1CCCC(CN(CCBr)C2CCC2)C1
InChIInChI=1S/C13H25BrN2O2S/c1-19(17,18)16-8-3-4-12(11-16)10-15(9-7-14)13-5-2-6-13/h12-13H,2-11H2,1H3
InChIKeyPMDQYMOZHZXDPO-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.91
Rot. Bonds6

About N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine

N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine (PubChem CID 102861031) has the molecular formula C13H25BrN2O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
PubChem CID102861031
Molecular FormulaC13H25BrN2O2S
Molecular Weight353.33 g/mol
Exact Mass352.08
IUPAC NameN-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
SMILESCS(=O)(=O)N1CCCC(CN(CCBr)C2CCC2)C1
InChIInChI=1S/C13H25BrN2O2S/c1-19(17,18)16-8-3-4-12(11-16)10-15(9-7-14)13-5-2-6-13/h12-13H,2-11H2,1H3
InChIKeyPMDQYMOZHZXDPO-UHFFFAOYSA-N
XLogP1.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.91
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

4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
CID 79612396
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-N-propylpyrrolidin-3-amine
CID 79610967
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
CID 79609989
N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
CID 79612634
methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 80676287
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine (CID 102861031) is N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine is CS(=O)(=O)N1CCCC(CN(CCBr)C2CCC2)C1.
What is the InChIKey of N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine?
The InChIKey is PMDQYMOZHZXDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O2S/c1-19(17,18)16-8-3-4-12(11-16)10-15(9-7-14)13-5-2-6-13/h12-13H,2-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine?
N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine has a molecular weight of 353.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine is sourced from PubChem (CID 102861031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).