1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine

C13H22N2O2S — CID 113486360

IUPAC1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine
SMILESCC(CS(C)=O)Nc1cccc(OC(C)C)c1N
InChIInChI=1S/C13H22N2O2S/c1-9(2)17-12-7-5-6-11(13(12)14)15-10(3)8-18(4)16/h5-7,9-10,15H,8,14H2,1-4H3
InChIKeyAFLIHOGIMOVPSP-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.23
Rot. Bonds6

About 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine

1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine (PubChem CID 113486360) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine
PubChem CID113486360
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine
SMILESCC(CS(C)=O)Nc1cccc(OC(C)C)c1N
InChIInChI=1S/C13H22N2O2S/c1-9(2)17-12-7-5-6-11(13(12)14)15-10(3)8-18(4)16/h5-7,9-10,15H,8,14H2,1-4H3
InChIKeyAFLIHOGIMOVPSP-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine with MolForge

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

Launch Full Analysis

Related Compounds

1-N-(2-phenylpropyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 104591312
1-N-(cyclobutylmethyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393307
3-propan-2-yloxy-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106007000
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
[3-[(2-amino-3-propan-2-yloxyanilino)methyl]phenyl]methanol
CID 107231927
1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine
CID 113393377
3-(2-propan-2-yloxyanilino)butanoic acid
CID 112510100
1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 107634528
1-propan-2-yloxy-2-(sulfinoamino)benzene
CID 57158974
N-(1-cyclopropylpropan-2-yl)-2-propan-2-yloxyaniline
CID 115920688
1-N-(oxolan-3-yl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393400
2-(2-amino-N-methyl-3-propan-2-yloxyanilino)acetamide
CID 113393311

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine (CID 113486360) is 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine is CC(CS(C)=O)Nc1cccc(OC(C)C)c1N.
What is the InChIKey of 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is AFLIHOGIMOVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)17-12-7-5-6-11(13(12)14)15-10(3)8-18(4)16/h5-7,9-10,15H,8,14H2,1-4H3.
What are the key properties of 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine?
1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 270.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 113486360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).