4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol

C13H21NOS — CID 79356354

IUPAC4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol
SMILESCC(N)c1ccc(SCCC(C)(C)O)cc1
InChIInChI=1S/C13H21NOS/c1-10(14)11-4-6-12(7-5-11)16-9-8-13(2,3)15/h4-7,10,15H,8-9,14H2,1-3H3
InChIKeySMXHEDKIHXITAX-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.96
Rot. Bonds5

About 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol

4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol (PubChem CID 79356354) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol
PubChem CID79356354
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol
SMILESCC(N)c1ccc(SCCC(C)(C)O)cc1
InChIInChI=1S/C13H21NOS/c1-10(14)11-4-6-12(7-5-11)16-9-8-13(2,3)15/h4-7,10,15H,8-9,14H2,1-3H3
InChIKeySMXHEDKIHXITAX-UHFFFAOYSA-N
XLogP2.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol (CID 79356354) is 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol is CC(N)c1ccc(SCCC(C)(C)O)cc1.
What is the InChIKey of 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol?
The InChIKey is SMXHEDKIHXITAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10(14)11-4-6-12(7-5-11)16-9-8-13(2,3)15/h4-7,10,15H,8-9,14H2,1-3H3.
What are the key properties of 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol?
4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)phenyl]sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 79356354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).