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

C15H24N2O2S — CID 63243524

IUPAC1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCC1CCC(CNc2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C15H24N2O2S/c1-11-3-5-12(6-4-11)10-17-15-8-7-13(9-14(15)16)20(2,18)19/h7-9,11-12,17H,3-6,10,16H2,1-2H3
InChIKeyVSHPVYQLEVYQFN-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.91
Rot. Bonds4

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

1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 63243524) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
PubChem CID63243524
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCC1CCC(CNc2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C15H24N2O2S/c1-11-3-5-12(6-4-11)10-17-15-8-7-13(9-14(15)16)20(2,18)19/h7-9,11-12,17H,3-6,10,16H2,1-2H3
InChIKeyVSHPVYQLEVYQFN-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448004
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685183
1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 114110446
1-N-[(1-methylcyclopentyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63821107
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
2-(2-cyclopropylethyl)-4-methylsulfonylaniline
CID 130271243
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
3-amino-5-[(4-methylcyclohexyl)methylamino]benzenesulfonamide
CID 63243254
4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 116735930

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine (CID 63243524) is 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine is CC1CCC(CNc2ccc(S(C)(=O)=O)cc2N)CC1.
What is the InChIKey of 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VSHPVYQLEVYQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11-3-5-12(6-4-11)10-17-15-8-7-13(9-14(15)16)20(2,18)19/h7-9,11-12,17H,3-6,10,16H2,1-2H3.
What are the key properties of 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 63243524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).