N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine

C9H18BrNO2S — CID 80669240

IUPACN-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine
SMILESCS(=O)(=O)CCCN(CCBr)C1CC1
InChIInChI=1S/C9H18BrNO2S/c1-14(12,13)8-2-6-11(7-5-10)9-3-4-9/h9H,2-8H2,1H3
InChIKeySBEXWHRLCOHJGB-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.28
Rot. Bonds7

About N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine

N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine (PubChem CID 80669240) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine
PubChem CID80669240
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC NameN-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine
SMILESCS(=O)(=O)CCCN(CCBr)C1CC1
InChIInChI=1S/C9H18BrNO2S/c1-14(12,13)8-2-6-11(7-5-10)9-3-4-9/h9H,2-8H2,1H3
InChIKeySBEXWHRLCOHJGB-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine (CID 80669240) is N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine is CS(=O)(=O)CCCN(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine?
The InChIKey is SBEXWHRLCOHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-14(12,13)8-2-6-11(7-5-10)9-3-4-9/h9H,2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine?
N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine has a molecular weight of 284.22 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(3-methylsulfonylpropyl)cyclopropanamine is sourced from PubChem (CID 80669240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).