3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine

C32H33Cl2NO2S — CID 58488416

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine
SMILESCSc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C32H33Cl2NO2S/c1-21-16-29(33)32(30(34)17-21)37-15-14-36-26-11-8-23(9-12-26)19-25(20-35)27-13-10-24(18-22(27)2)28-6-4-5-7-31(28)38-3/h4-13,16-18,25H,14-15,19-20,35H2,1-3H3
InChIKeyUNLIJQHRIWPKDU-UHFFFAOYSA-N
MW566.59 g/mol
LogP8.74
Rot. Bonds11

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine (PubChem CID 58488416) has the molecular formula C32H33Cl2NO2S and a molecular weight of 566.59 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine
PubChem CID58488416
Molecular FormulaC32H33Cl2NO2S
Molecular Weight566.59 g/mol
Exact Mass565.16
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine
SMILESCSc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C32H33Cl2NO2S/c1-21-16-29(33)32(30(34)17-21)37-15-14-36-26-11-8-23(9-12-26)19-25(20-35)27-13-10-24(18-22(27)2)28-6-4-5-7-31(28)38-3/h4-13,16-18,25H,14-15,19-20,35H2,1-3H3
InChIKeyUNLIJQHRIWPKDU-UHFFFAOYSA-N
XLogP8.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine (CID 58488416) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine is CSc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine?
The InChIKey is UNLIJQHRIWPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2NO2S/c1-21-16-29(33)32(30(34)17-21)37-15-14-36-26-11-8-23(9-12-26)19-25(20-35)27-13-10-24(18-22(27)2)28-6-4-5-7-31(28)38-3/h4-13,16-18,25H,14-15,19-20,35H2,1-3H3.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine has a molecular weight of 566.59 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[2-methyl-4-(2-methylsulfanylphenyl)phenyl]propan-1-amine is sourced from PubChem (CID 58488416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).