4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine

C16H27NOS — CID 90210266

IUPAC4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
SMILESCS(=O)Cc1cc(CCCCN)cc(C(C)(C)C)c1
InChIInChI=1S/C16H27NOS/c1-16(2,3)15-10-13(7-5-6-8-17)9-14(11-15)12-19(4)18/h9-11H,5-8,12,17H2,1-4H3
InChIKeyLHMFETPSSYAWRE-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.14
Rot. Bonds6

About 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine

4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine (PubChem CID 90210266) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
PubChem CID90210266
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
SMILESCS(=O)Cc1cc(CCCCN)cc(C(C)(C)C)c1
InChIInChI=1S/C16H27NOS/c1-16(2,3)15-10-13(7-5-6-8-17)9-14(11-15)12-19(4)18/h9-11H,5-8,12,17H2,1-4H3
InChIKeyLHMFETPSSYAWRE-UHFFFAOYSA-N
XLogP3.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine (CID 90210266) is 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine is CS(=O)Cc1cc(CCCCN)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine?
The InChIKey is LHMFETPSSYAWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-16(2,3)15-10-13(7-5-6-8-17)9-14(11-15)12-19(4)18/h9-11H,5-8,12,17H2,1-4H3.
What are the key properties of 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine?
4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine has a molecular weight of 281.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine is sourced from PubChem (CID 90210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).