3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine

C15H26N2O2S — CID 82003256

IUPAC3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCCCCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-5-6-7-11-17(12(2)3)13-9-8-10-14(15(13)16)20(4,18)19/h8-10,12H,5-7,11,16H2,1-4H3
InChIKeyLWJVPJLNKWWFOR-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.08
Rot. Bonds7

About 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine

3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 82003256) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
PubChem CID82003256
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCCCCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-5-6-7-11-17(12(2)3)13-9-8-10-14(15(13)16)20(4,18)19/h8-10,12H,5-7,11,16H2,1-4H3
InChIKeyLWJVPJLNKWWFOR-UHFFFAOYSA-N
XLogP3.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82948630
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961
2-(2-amino-N-ethyl-3-methylsulfonylanilino)ethanol
CID 82002299
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
CID 112674800
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
CID 80671892
2-[(1S)-1-aminopropyl]-N-pentyl-N-propan-2-ylaniline
CID 103958727
3-amino-2-methyl-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112417
1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82003441
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
4-amino-N-methyl-3-[pentyl(propan-2-yl)amino]benzenesulfonamide
CID 82899358

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine (CID 82003256) is 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine is CCCCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C.
What is the InChIKey of 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is LWJVPJLNKWWFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-5-6-7-11-17(12(2)3)13-9-8-10-14(15(13)16)20(4,18)19/h8-10,12H,5-7,11,16H2,1-4H3.
What are the key properties of 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine?
3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 298.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 82003256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).