1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine

C14H23NO3S — CID 63326330

IUPAC1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
SMILESCc1ccc(OCCCS(C)(=O)=O)c(CC(C)N)c1
InChIInChI=1S/C14H23NO3S/c1-11-5-6-14(13(9-11)10-12(2)15)18-7-4-8-19(3,16)17/h5-6,9,12H,4,7-8,10,15H2,1-3H3
InChIKeyOTYCASUJFVGOME-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.70
Rot. Bonds7

About 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine

1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine (PubChem CID 63326330) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
PubChem CID63326330
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
SMILESCc1ccc(OCCCS(C)(=O)=O)c(CC(C)N)c1
InChIInChI=1S/C14H23NO3S/c1-11-5-6-14(13(9-11)10-12(2)15)18-7-4-8-19(3,16)17/h5-6,9,12H,4,7-8,10,15H2,1-3H3
InChIKeyOTYCASUJFVGOME-UHFFFAOYSA-N
XLogP1.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine 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-[5-methyl-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 55200535
1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
CID 54937433
3-[2-(2-aminopropyl)-4-methylphenoxy]-N,N-dimethylpropanamide
CID 63325860
1-[2-(methoxymethoxy)-5-methylphenyl]propan-2-amine
CID 65364966
3-[2-(2-aminopropyl)-4-methylphenoxy]-N-methylpropanamide
CID 55200918
2-methyl-N-[[5-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63327030
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390
2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
CID 63326461
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63325862
1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
CID 63326075
ethyl 2-[2-(2-aminopropyl)-4-methylphenoxy]acetate
CID 63326114
1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320553

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine (CID 63326330) is 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine is Cc1ccc(OCCCS(C)(=O)=O)c(CC(C)N)c1.
What is the InChIKey of 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine?
The InChIKey is OTYCASUJFVGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11-5-6-14(13(9-11)10-12(2)15)18-7-4-8-19(3,16)17/h5-6,9,12H,4,7-8,10,15H2,1-3H3.
What are the key properties of 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine?
1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine has a molecular weight of 285.41 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine is sourced from PubChem (CID 63326330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).