1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine

C15H24N2O2S — CID 61444856

IUPAC1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC1CCCC(N(C)c2ccc(S(C)(=O)=O)cc2N)C1
InChIInChI=1S/C15H24N2O2S/c1-11-5-4-6-12(9-11)17(2)15-8-7-13(10-14(15)16)20(3,18)19/h7-8,10-12H,4-6,9,16H2,1-3H3
InChIKeyKJJIPKUAMUPLEI-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.69
Rot. Bonds3

About 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 61444856) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID61444856
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC1CCCC(N(C)c2ccc(S(C)(=O)=O)cc2N)C1
InChIInChI=1S/C15H24N2O2S/c1-11-5-4-6-12(9-11)17(2)15-8-7-13(10-14(15)16)20(3,18)19/h7-8,10-12H,4-6,9,16H2,1-3H3
InChIKeyKJJIPKUAMUPLEI-UHFFFAOYSA-N
XLogP2.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.69
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-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine (CID 61444856) is 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine is CC1CCCC(N(C)c2ccc(S(C)(=O)=O)cc2N)C1.
What is the InChIKey of 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is KJJIPKUAMUPLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11-5-4-6-12(9-11)17(2)15-8-7-13(10-14(15)16)20(3,18)19/h7-8,10-12H,4-6,9,16H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(3-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 61444856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).