1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine

C14H22N2O2S — CID 61440950

IUPAC1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCCCCN(c1ccc(S(C)(=O)=O)cc1N)C1CC1
InChIInChI=1S/C14H22N2O2S/c1-3-4-9-16(11-5-6-11)14-8-7-12(10-13(14)15)19(2,17)18/h7-8,10-11H,3-6,9,15H2,1-2H3
InChIKeyWFKYJKRAJGQDDG-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.44
Rot. Bonds6

About 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine

1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 61440950) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine
PubChem CID61440950
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCCCCN(c1ccc(S(C)(=O)=O)cc1N)C1CC1
InChIInChI=1S/C14H22N2O2S/c1-3-4-9-16(11-5-6-11)14-8-7-12(10-13(14)15)19(2,17)18/h7-8,10-11H,3-6,9,15H2,1-2H3
InChIKeyWFKYJKRAJGQDDG-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine (CID 61440950) is 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine is CCCCN(c1ccc(S(C)(=O)=O)cc1N)C1CC1.
What is the InChIKey of 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is WFKYJKRAJGQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-4-9-16(11-5-6-11)14-8-7-12(10-13(14)15)19(2,17)18/h7-8,10-11H,3-6,9,15H2,1-2H3.
What are the key properties of 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine?
1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 282.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 61440950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).