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

C8H18BrNO2S — CID 80667788

IUPAC2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine
SMILESCC(Br)CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C8H18BrNO2S/c1-8(9)7-10(2)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyVSLHESXFYMNWSO-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.14
Rot. Bonds6

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

2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine (PubChem CID 80667788) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine
PubChem CID80667788
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC Name2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine
SMILESCC(Br)CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C8H18BrNO2S/c1-8(9)7-10(2)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyVSLHESXFYMNWSO-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine?
The IUPAC name of 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine (CID 80667788) is 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine.
What is the SMILES notation for 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine?
The canonical SMILES for 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine is CC(Br)CN(C)CCCS(C)(=O)=O.
What is the InChIKey of 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine?
The InChIKey is VSLHESXFYMNWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-8(9)7-10(2)5-4-6-13(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine?
2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-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 2-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-1-amine is sourced from PubChem (CID 80667788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).