1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine

C16H20N2O2S — CID 79756350

IUPAC1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1ccccc1CCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C16H20N2O2S/c1-12-5-3-4-6-13(12)9-10-18-16-8-7-14(11-15(16)17)21(2,19)20/h3-8,11,18H,9-10,17H2,1-2H3
InChIKeyIBBGLKHYVHHSBY-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.64
Rot. Bonds5

About 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine

1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 79756350) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
PubChem CID79756350
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1ccccc1CCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C16H20N2O2S/c1-12-5-3-4-6-13(12)9-10-18-16-8-7-14(11-15(16)17)21(2,19)20/h3-8,11,18H,9-10,17H2,1-2H3
InChIKeyIBBGLKHYVHHSBY-UHFFFAOYSA-N
XLogP2.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.64
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

3-amino-4-[2-(2-methylphenyl)ethylamino]benzenesulfonamide
CID 79756339
4,5-dimethyl-2-N-[2-(2-methylphenyl)ethyl]benzene-1,2-diamine
CID 115126820
4-[2-(2-amino-4-methylsulfonylanilino)ethyl]phenol
CID 61238883
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
2-iodo-1-N-[2-(2-methylphenyl)ethyl]benzene-1,4-diamine
CID 79763208
2,4-dimethyl-N-[2-(2-methylphenyl)ethyl]aniline
CID 54796543
2-amino-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 22722440
1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382625
N-methyl-2-(2-methyl-5-methylsulfonylphenyl)ethanamine
CID 117327512
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine (CID 79756350) is 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine is Cc1ccccc1CCNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is IBBGLKHYVHHSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12-5-3-4-6-13(12)9-10-18-16-8-7-14(11-15(16)17)21(2,19)20/h3-8,11,18H,9-10,17H2,1-2H3.
What are the key properties of 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 304.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 79756350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).