1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine

C17H20ClNOS — CID 115958347

IUPAC1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Cl)c1OCCSc1ccccc1
InChIInChI=1S/C17H20ClNOS/c1-13(19)12-14-6-5-9-16(18)17(14)20-10-11-21-15-7-3-2-4-8-15/h2-9,13H,10-12,19H2,1H3
InChIKeyYSFLHHUDFBKCEO-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.40
Rot. Bonds7

About 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine

1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine (PubChem CID 115958347) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
PubChem CID115958347
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Cl)c1OCCSc1ccccc1
InChIInChI=1S/C17H20ClNOS/c1-13(19)12-14-6-5-9-16(18)17(14)20-10-11-21-15-7-3-2-4-8-15/h2-9,13H,10-12,19H2,1H3
InChIKeyYSFLHHUDFBKCEO-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.40
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

1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615570
1-[3-chloro-2-(2-cyclopropylethoxy)phenyl]propan-2-amine
CID 112615652
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-(3-chloro-2-hept-6-enoxyphenyl)propan-2-amine
CID 107009951
1-[2-(2,6-dichlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66220674
4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
CID 39456185
1-[3-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propan-2-amine
CID 115958359
4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
CID 115958311
1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine
CID 113474040
methyl 3-[2-(2-aminopropyl)-6-chlorophenoxy]-2,2-dimethylpropanoate
CID 115958284
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 115958397
1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
CID 116617144

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine (CID 115958347) is 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine is CC(N)Cc1cccc(Cl)c1OCCSc1ccccc1.
What is the InChIKey of 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine?
The InChIKey is YSFLHHUDFBKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-13(19)12-14-6-5-9-16(18)17(14)20-10-11-21-15-7-3-2-4-8-15/h2-9,13H,10-12,19H2,1H3.
What are the key properties of 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine?
1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine has a molecular weight of 321.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 115958347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).