2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine

C13H22N2O2S — CID 114151164

IUPAC2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine
SMILESCC(CN)CCCNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H22N2O2S/c1-11(10-14)6-5-9-15-12-7-3-4-8-13(12)18(2,16)17/h3-4,7-8,11,15H,5-6,9-10,14H2,1-2H3
InChIKeyXWIPZRXBISBICD-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.88
Rot. Bonds7

About 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine

2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine (PubChem CID 114151164) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine
PubChem CID114151164
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine
SMILESCC(CN)CCCNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H22N2O2S/c1-11(10-14)6-5-9-15-12-7-3-4-8-13(12)18(2,16)17/h3-4,7-8,11,15H,5-6,9-10,14H2,1-2H3
InChIKeyXWIPZRXBISBICD-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine
CID 106155437
N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
2-methyl-N'-(3-methylsulfonyl-2-pyridinyl)pentane-1,5-diamine
CID 106155564
5-(2-ethylsulfonylanilino)-2-methylpentan-1-ol
CID 102846516
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
CID 115641037
N'-(2-methylsulfonylphenyl)-1-phenylpropane-1,3-diamine
CID 80505453
N-(5-amino-4-methylpentyl)-2-fluorobenzenesulfonamide
CID 106154282
2-ethylsulfonyl-N-(4-methylpentyl)aniline
CID 54913636
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline
CID 116503779
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
N-ethyl-2-(4-methylpentylamino)benzenesulfonamide
CID 54913733

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine?
The IUPAC name of 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine (CID 114151164) is 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine.
What is the SMILES notation for 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine?
The canonical SMILES for 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine is CC(CN)CCCNc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine?
The InChIKey is XWIPZRXBISBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11(10-14)6-5-9-15-12-7-3-4-8-13(12)18(2,16)17/h3-4,7-8,11,15H,5-6,9-10,14H2,1-2H3.
What are the key properties of 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine?
2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine is sourced from PubChem (CID 114151164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).