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

C9H18ClNO2S — CID 106437884

IUPAC3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18ClNO2S/c1-8(5-10)6-11-7-9(2,3)14(4,12)13/h5,11H,6-7H2,1-4H3
InChIKeyZNAOUYVZPYYFJZ-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.54
Rot. Bonds5

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

3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine (PubChem CID 106437884) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine
PubChem CID106437884
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18ClNO2S/c1-8(5-10)6-11-7-9(2,3)14(4,12)13/h5,11H,6-7H2,1-4H3
InChIKeyZNAOUYVZPYYFJZ-UHFFFAOYSA-N
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(2-methylprop-2-enyl)-2-methylsulfonylpropan-1-amine
CID 79551755
N-(2-chloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552355
N-(2,3-dichloroprop-2-enyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552456
(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
2-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 103067915
3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 106437516
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 106437538
3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 106437809
3-chloro-2-methyl-N-(2-methyl-2-methylsulfanylpropyl)prop-2-en-1-amine
CID 106438092
3-chloro-2-methyl-N-(2-methylsulfinylethyl)prop-2-en-1-amine
CID 106438093
3-chloro-2-methyl-N-(2-methylsulfinylpropyl)prop-2-en-1-amine
CID 106438099

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine (CID 106437884) is 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine is CC(=CCl)CNCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine?
The InChIKey is ZNAOUYVZPYYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-8(5-10)6-11-7-9(2,3)14(4,12)13/h5,11H,6-7H2,1-4H3.
What are the key properties of 3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine has a molecular weight of 239.77 g/mol, XLogP of 1.54, 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-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 106437884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).