4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine

C12H19NO2S — CID 117355936

IUPAC4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
SMILESCc1ccc(CCCCN)cc1S(C)(=O)=O
InChIInChI=1S/C12H19NO2S/c1-10-6-7-11(5-3-4-8-13)9-12(10)16(2,14)15/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyOQZHQDGIANFOKJ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.68
Rot. Bonds5

About 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine

4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine (PubChem CID 117355936) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
PubChem CID117355936
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
SMILESCc1ccc(CCCCN)cc1S(C)(=O)=O
InChIInChI=1S/C12H19NO2S/c1-10-6-7-11(5-3-4-8-13)9-12(10)16(2,14)15/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyOQZHQDGIANFOKJ-UHFFFAOYSA-N
XLogP1.68
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.68
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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Related Compounds

3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
5-(4-aminobutyl)-2-methylsulfonylphenol
CID 117360580
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine
CID 117492810
5-(4-aminobutyl)-2-methoxybenzenesulfonamide;hydrochloride
CID 22157092
4-(3-chloro-4-methoxy-5-methylsulfonylphenyl)butan-1-amine
CID 117471300
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
3-(4-amino-3-methylsulfonylphenyl)propane-1-thiol
CID 116998644
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine (CID 117355936) is 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine is Cc1ccc(CCCCN)cc1S(C)(=O)=O.
What is the InChIKey of 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine?
The InChIKey is OQZHQDGIANFOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-6-7-11(5-3-4-8-13)9-12(10)16(2,14)15/h6-7,9H,3-5,8,13H2,1-2H3.
What are the key properties of 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine?
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 117355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).