2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine

C22H32N2S — CID 67298155

IUPAC2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine
SMILESCC(C)c1ccc(Sc2ccc(C(C)C)cc2CCN)c(CCN)c1
InChIInChI=1S/C22H32N2S/c1-15(2)17-5-7-21(19(13-17)9-11-23)25-22-8-6-18(16(3)4)14-20(22)10-12-24/h5-8,13-16H,9-12,23-24H2,1-4H3
InChIKeyOCISFJRJMZAKKQ-UHFFFAOYSA-N
MW356.58 g/mol
LogP5.09
Rot. Bonds8

About 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine

2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine (PubChem CID 67298155) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine.

Molecular Properties

Compound Name2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine
PubChem CID67298155
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine
SMILESCC(C)c1ccc(Sc2ccc(C(C)C)cc2CCN)c(CCN)c1
InChIInChI=1S/C22H32N2S/c1-15(2)17-5-7-21(19(13-17)9-11-23)25-22-8-6-18(16(3)4)14-20(22)10-12-24/h5-8,13-16H,9-12,23-24H2,1-4H3
InChIKeyOCISFJRJMZAKKQ-UHFFFAOYSA-N
XLogP5.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine?
The IUPAC name of 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine (CID 67298155) is 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine.
What is the SMILES notation for 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine?
The canonical SMILES for 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine is CC(C)c1ccc(Sc2ccc(C(C)C)cc2CCN)c(CCN)c1.
What is the InChIKey of 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine?
The InChIKey is OCISFJRJMZAKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S/c1-15(2)17-5-7-21(19(13-17)9-11-23)25-22-8-6-18(16(3)4)14-20(22)10-12-24/h5-8,13-16H,9-12,23-24H2,1-4H3.
What are the key properties of 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine?
2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine has a molecular weight of 356.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminoethyl)-4-propan-2-ylphenyl]sulfanyl-5-propan-2-ylphenyl]ethanamine is sourced from PubChem (CID 67298155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).