N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine

C12H24BrNO2S — CID 102860254

IUPACN-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine
SMILESCCS(=O)(=O)CCCN(CCCBr)C1CCC1
InChIInChI=1S/C12H24BrNO2S/c1-2-17(15,16)11-5-10-14(9-4-8-13)12-6-3-7-12/h12H,2-11H2,1H3
InChIKeySKTVWBBWHRYGEC-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.45
Rot. Bonds9

About N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine

N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine (PubChem CID 102860254) has the molecular formula C12H24BrNO2S and a molecular weight of 326.30 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine
PubChem CID102860254
Molecular FormulaC12H24BrNO2S
Molecular Weight326.30 g/mol
Exact Mass325.07
IUPAC NameN-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine
SMILESCCS(=O)(=O)CCCN(CCCBr)C1CCC1
InChIInChI=1S/C12H24BrNO2S/c1-2-17(15,16)11-5-10-14(9-4-8-13)12-6-3-7-12/h12H,2-11H2,1H3
InChIKeySKTVWBBWHRYGEC-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.45
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

2-(3-bromopropylsulfonyl)-N,N-diethyl-ethanamine
CID 458567
4-ethylsulfonyl-N,N-di(propan-2-yl)butan-1-amine
CID 174578851
N-methyl-N-(2-methylsulfonylethyl)cyclobutanamine
CID 175966696
2-(3-bromopropylsulfonyl)-N,N-diethylethanamine
CID 458568
N-(3-bromopropyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 61286310
N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 61286314
N-(5-bromopentyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 64202965
N-(3-bromo-2-methylpropyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 64996403
N-[2-(bromomethyl)butyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 65000230
N-(3-bromo-2,2-dimethylpropyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 65000232
N-propan-2-yl-N-(2-propylsulfonylethyl)cyclobutanamine
CID 71911969
4-bromo-N-methyl-N-(2-methylsulfonylethyl)butan-1-amine
CID 79850676

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine?
The IUPAC name of N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine (CID 102860254) is N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine.
What is the SMILES notation for N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine?
The canonical SMILES for N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine is CCS(=O)(=O)CCCN(CCCBr)C1CCC1.
What is the InChIKey of N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine?
The InChIKey is SKTVWBBWHRYGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2S/c1-2-17(15,16)11-5-10-14(9-4-8-13)12-6-3-7-12/h12H,2-11H2,1H3.
What are the key properties of N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine?
N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine has a molecular weight of 326.30 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-(3-ethylsulfonylpropyl)cyclobutanamine is sourced from PubChem (CID 102860254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).