3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

C8H16ClNO2S — CID 106437538

IUPAC3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCCCS(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-8(6-9)7-10-4-3-5-13(2,11)12/h6,10H,3-5,7H2,1-2H3
InChIKeyWDISQFIXNGPPPD-UHFFFAOYSA-N
MW225.74 g/mol
LogP1.15
Rot. Bonds6

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

3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (PubChem CID 106437538) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
PubChem CID106437538
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCCCS(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-8(6-9)7-10-4-3-5-13(2,11)12/h6,10H,3-5,7H2,1-2H3
InChIKeyWDISQFIXNGPPPD-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.15
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 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (CID 106437538) is 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is CC(=CCl)CNCCCS(C)(=O)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The InChIKey is WDISQFIXNGPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-8(6-9)7-10-4-3-5-13(2,11)12/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine has a molecular weight of 225.74 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 106437538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).