4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol

C13H21NO2S — CID 111799482

IUPAC4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
SMILESCN(CCCCO)Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-14(9-3-4-10-15)11-12-5-7-13(8-6-12)17(2)16/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyAFCMUGJSDIUPJV-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.63
Rot. Bonds7

About 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol

4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol (PubChem CID 111799482) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
PubChem CID111799482
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
SMILESCN(CCCCO)Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-14(9-3-4-10-15)11-12-5-7-13(8-6-12)17(2)16/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyAFCMUGJSDIUPJV-UHFFFAOYSA-N
XLogP1.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol?
The IUPAC name of 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol (CID 111799482) is 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol.
What is the SMILES notation for 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol?
The canonical SMILES for 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol is CN(CCCCO)Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol?
The InChIKey is AFCMUGJSDIUPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-14(9-3-4-10-15)11-12-5-7-13(8-6-12)17(2)16/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol?
4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol has a molecular weight of 255.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol is sourced from PubChem (CID 111799482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).