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

C8H16ClNO2S — CID 106437809

IUPAC3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
SMILESCC(=CCl)CNC(C)CS(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-7(4-9)5-10-8(2)6-13(3,11)12/h4,8,10H,5-6H2,1-3H3
InChIKeySJBVHLUPABJLGF-UHFFFAOYSA-N
MW225.74 g/mol
LogP1.15
Rot. Bonds5

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

3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine (PubChem CID 106437809) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
PubChem CID106437809
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
SMILESCC(=CCl)CNC(C)CS(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-7(4-9)5-10-8(2)6-13(3,11)12/h4,8,10H,5-6H2,1-3H3
InChIKeySJBVHLUPABJLGF-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 62331349
N-(2-chloroprop-2-enyl)-1-methylsulfonylpropan-2-amine
CID 64629597
2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 64641476
2-methylidene-N-(1-methylsulfonylpropan-2-yl)butan-1-amine
CID 66044033
2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 79167160
2,3-dichloro-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 79168127
(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 81429265
N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 81429289
(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
CID 81430560
2-(2-methylsulfonylethylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103068583
3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
CID 103522622
N-(2,3-dichloroprop-2-enyl)-4-methylsulfinylbutan-2-amine
CID 104866906

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine (CID 106437809) is 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine is CC(=CCl)CNC(C)CS(C)(=O)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine?
The InChIKey is SJBVHLUPABJLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-7(4-9)5-10-8(2)6-13(3,11)12/h4,8,10H,5-6H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine has a molecular weight of 225.74 g/mol, XLogP of 1.15, 5 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-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 106437809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).