1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine

C8H18BrNO2S — CID 104554983

IUPAC1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine
SMILESCC(CBr)N(C)CCCS(C)(=O)=O
InChIInChI=1S/C8H18BrNO2S/c1-8(7-9)10(2)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyNBAFTVSTVHFTFY-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.14
Rot. Bonds6

About 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine

1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine (PubChem CID 104554983) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine
PubChem CID104554983
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC Name1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine
SMILESCC(CBr)N(C)CCCS(C)(=O)=O
InChIInChI=1S/C8H18BrNO2S/c1-8(7-9)10(2)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyNBAFTVSTVHFTFY-UHFFFAOYSA-N
XLogP1.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-bromopropan-2-yl)-N-methyldodecan-1-amine
CID 104554825
N-(1-bromopropan-2-yl)-N-methylheptan-1-amine
CID 104554827
ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
CID 144566602
N'-ethyl-2-methyl-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190975
N',2-dimethyl-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190976
2-[2-hydroxyethyl(3-methylsulfonylpropyl)amino]ethanol
CID 63196306
N,N-dibutyl-4-methylsulfonylbutan-1-amine
CID 58058792
3-[methyl(propan-2-yl)amino]propane-1-sulfonyl chloride
CID 112594598
2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile
CID 63191826
4-(bromomethyl)-6-methyl-1-methylsulfonylheptane
CID 66050498
N'-methyl-N'-(3-methylsulfonylpropyl)ethane-1,2-diamine
CID 63190884
N-methyl-N-(3-methylsulfonylpropyl)acetamide
CID 23402949

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine?
The IUPAC name of 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine (CID 104554983) is 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine.
What is the SMILES notation for 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine?
The canonical SMILES for 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine is CC(CBr)N(C)CCCS(C)(=O)=O.
What is the InChIKey of 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine?
The InChIKey is NBAFTVSTVHFTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-8(7-9)10(2)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine?
1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine has a molecular weight of 272.21 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine is sourced from PubChem (CID 104554983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).