N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine

C13H22N2O2S — CID 112517542

IUPACN,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine
SMILESCN(C)CC(CCN)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-15(2)10-12(8-9-14)11-4-6-13(7-5-11)18(3,16)17/h4-7,12H,8-10,14H2,1-3H3
InChIKeyCBWNPAVWORWGEA-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.08
Rot. Bonds6

About N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine

N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine (PubChem CID 112517542) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine
PubChem CID112517542
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine
SMILESCN(C)CC(CCN)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-15(2)10-12(8-9-14)11-4-6-13(7-5-11)18(3,16)17/h4-7,12H,8-10,14H2,1-3H3
InChIKeyCBWNPAVWORWGEA-UHFFFAOYSA-N
XLogP1.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine?
The IUPAC name of N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine (CID 112517542) is N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine.
What is the SMILES notation for N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine?
The canonical SMILES for N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine is CN(C)CC(CCN)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine?
The InChIKey is CBWNPAVWORWGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-15(2)10-12(8-9-14)11-4-6-13(7-5-11)18(3,16)17/h4-7,12H,8-10,14H2,1-3H3.
What are the key properties of N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine?
N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-methylsulfonylphenyl)butane-1,4-diamine is sourced from PubChem (CID 112517542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).