N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

C12H17Cl2NO2S — CID 79551707

IUPACN-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H17Cl2NO2S/c1-12(2,18(3,16)17)8-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,7-8H2,1-3H3
InChIKeyMZQXVKRREQMIJJ-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.91
Rot. Bonds5

About N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79551707) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79551707
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H17Cl2NO2S/c1-12(2,18(3,16)17)8-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,7-8H2,1-3H3
InChIKeyMZQXVKRREQMIJJ-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 79551707) is N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(CNCc1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is MZQXVKRREQMIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-12(2,18(3,16)17)8-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 310.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79551707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).