5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine

C9H20BrNO2S — CID 79850582

IUPAC5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
SMILESCN(CCCCCBr)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO2S/c1-11(7-5-3-4-6-10)8-9-14(2,12)13/h3-9H2,1-2H3
InChIKeyHNMYJFCVIWYJIK-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.53
Rot. Bonds8

About 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine

5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine (PubChem CID 79850582) has the molecular formula C9H20BrNO2S and a molecular weight of 286.23 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
PubChem CID79850582
Molecular FormulaC9H20BrNO2S
Molecular Weight286.23 g/mol
Exact Mass285.04
IUPAC Name5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
SMILESCN(CCCCCBr)CCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO2S/c1-11(7-5-3-4-6-10)8-9-14(2,12)13/h3-9H2,1-2H3
InChIKeyHNMYJFCVIWYJIK-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
The IUPAC name of 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine (CID 79850582) is 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine.
What is the SMILES notation for 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
The canonical SMILES for 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine is CN(CCCCCBr)CCS(C)(=O)=O.
What is the InChIKey of 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
The InChIKey is HNMYJFCVIWYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO2S/c1-11(7-5-3-4-6-10)8-9-14(2,12)13/h3-9H2,1-2H3.
What are the key properties of 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine has a molecular weight of 286.23 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-(2-methylsulfonylethyl)pentan-1-amine is sourced from PubChem (CID 79850582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).