2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine

C16H26N2O2S — CID 84587913

IUPAC2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCN(c1ccccc1NCCCS(C)(=O)=O)C1CCCC1
InChIInChI=1S/C16H26N2O2S/c1-18(14-8-3-4-9-14)16-11-6-5-10-15(16)17-12-7-13-21(2,19)20/h5-6,10-11,14,17H,3-4,7-9,12-13H2,1-2H3
InChIKeyJKSFEPCXZATWAY-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.91
Rot. Bonds7

About 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine

2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine (PubChem CID 84587913) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
PubChem CID84587913
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCN(c1ccccc1NCCCS(C)(=O)=O)C1CCCC1
InChIInChI=1S/C16H26N2O2S/c1-18(14-8-3-4-9-14)16-11-6-5-10-15(16)17-12-7-13-21(2,19)20/h5-6,10-11,14,17H,3-4,7-9,12-13H2,1-2H3
InChIKeyJKSFEPCXZATWAY-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The IUPAC name of 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine (CID 84587913) is 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine is CN(c1ccccc1NCCCS(C)(=O)=O)C1CCCC1.
What is the InChIKey of 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The InChIKey is JKSFEPCXZATWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-18(14-8-3-4-9-14)16-11-6-5-10-15(16)17-12-7-13-21(2,19)20/h5-6,10-11,14,17H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine has a molecular weight of 310.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 84587913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).