3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine

C13H22N2O3S — CID 80736100

IUPAC3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC(C)CS(C)(=O)=O)c1
InChIInChI=1S/C13H22N2O3S/c1-4-5-18-13-7-11(14)6-12(8-13)15-10(2)9-19(3,16)17/h6-8,10,15H,4-5,9,14H2,1-3H3
InChIKeyCLPBYMWTMQTQIR-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.90
Rot. Bonds7

About 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine

3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine (PubChem CID 80736100) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine
PubChem CID80736100
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC(C)CS(C)(=O)=O)c1
InChIInChI=1S/C13H22N2O3S/c1-4-5-18-13-7-11(14)6-12(8-13)15-10(2)9-19(3,16)17/h6-8,10,15H,4-5,9,14H2,1-3H3
InChIKeyCLPBYMWTMQTQIR-UHFFFAOYSA-N
XLogP1.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine (CID 80736100) is 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NC(C)CS(C)(=O)=O)c1.
What is the InChIKey of 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine?
The InChIKey is CLPBYMWTMQTQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-5-18-13-7-11(14)6-12(8-13)15-10(2)9-19(3,16)17/h6-8,10,15H,4-5,9,14H2,1-3H3.
What are the key properties of 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine?
3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine has a molecular weight of 286.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80736100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).