5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol

C12H19NO3S — CID 117397109

IUPAC5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
SMILESCc1cc(S(C)(=O)=O)c(CCCCN)cc1O
InChIInChI=1S/C12H19NO3S/c1-9-7-12(17(2,15)16)10(8-11(9)14)5-3-4-6-13/h7-8,14H,3-6,13H2,1-2H3
InChIKeyPAWNXXNEPHSGDV-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.39
Rot. Bonds5

About 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol

5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol (PubChem CID 117397109) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
PubChem CID117397109
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
SMILESCc1cc(S(C)(=O)=O)c(CCCCN)cc1O
InChIInChI=1S/C12H19NO3S/c1-9-7-12(17(2,15)16)10(8-11(9)14)5-3-4-6-13/h7-8,14H,3-6,13H2,1-2H3
InChIKeyPAWNXXNEPHSGDV-UHFFFAOYSA-N
XLogP1.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.39
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

3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
CID 117491428
5-(4-aminobutyl)-2-methylsulfonylphenol
CID 117360580
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461944
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
CID 117355936
3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
2-methyl-5-methylsulfonylbenzene-1,4-diol
CID 10867377
5-(3-aminopropyl)-2-methyl-4-methylsulfanylphenol
CID 117302130
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol?
The IUPAC name of 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol (CID 117397109) is 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol.
What is the SMILES notation for 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol?
The canonical SMILES for 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol is Cc1cc(S(C)(=O)=O)c(CCCCN)cc1O.
What is the InChIKey of 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol?
The InChIKey is PAWNXXNEPHSGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-7-12(17(2,15)16)10(8-11(9)14)5-3-4-6-13/h7-8,14H,3-6,13H2,1-2H3.
What are the key properties of 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol?
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol has a molecular weight of 257.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol is sourced from PubChem (CID 117397109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).