2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

C7H14BrNO2S — CID 61019858

IUPAC2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESC=C(Br)CNCCCS(C)(=O)=O
InChIInChI=1S/C7H14BrNO2S/c1-7(8)6-9-4-3-5-12(2,10)11/h9H,1,3-6H2,2H3
InChIKeyNMEDQBUHCNKNKO-UHFFFAOYSA-N
MW256.16 g/mol
LogP0.92
Rot. Bonds6

About 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (PubChem CID 61019858) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
PubChem CID61019858
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC Name2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESC=C(Br)CNCCCS(C)(=O)=O
InChIInChI=1S/C7H14BrNO2S/c1-7(8)6-9-4-3-5-12(2,10)11/h9H,1,3-6H2,2H3
InChIKeyNMEDQBUHCNKNKO-UHFFFAOYSA-N
XLogP0.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (CID 61019858) is 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is C=C(Br)CNCCCS(C)(=O)=O.
What is the InChIKey of 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The InChIKey is NMEDQBUHCNKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-7(8)6-9-4-3-5-12(2,10)11/h9H,1,3-6H2,2H3.
What are the key properties of 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine has a molecular weight of 256.16 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 61019858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).