[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine

C17H21NO2S — CID 63649819

IUPAC[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine
SMILESCSc1ccc(OCCCOc2cccc(CN)c2)cc1
InChIInChI=1S/C17H21NO2S/c1-21-17-8-6-15(7-9-17)19-10-3-11-20-16-5-2-4-14(12-16)13-18/h2,4-9,12H,3,10-11,13,18H2,1H3
InChIKeyWSSWKFNDKPVZHJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.72
Rot. Bonds8

About [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine

[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine (PubChem CID 63649819) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine
PubChem CID63649819
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine
SMILESCSc1ccc(OCCCOc2cccc(CN)c2)cc1
InChIInChI=1S/C17H21NO2S/c1-21-17-8-6-15(7-9-17)19-10-3-11-20-16-5-2-4-14(12-16)13-18/h2,4-9,12H,3,10-11,13,18H2,1H3
InChIKeyWSSWKFNDKPVZHJ-UHFFFAOYSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.72
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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Related Compounds

[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine (CID 63649819) is [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine is CSc1ccc(OCCCOc2cccc(CN)c2)cc1.
What is the InChIKey of [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine?
The InChIKey is WSSWKFNDKPVZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-21-17-8-6-15(7-9-17)19-10-3-11-20-16-5-2-4-14(12-16)13-18/h2,4-9,12H,3,10-11,13,18H2,1H3.
What are the key properties of [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine?
[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 63649819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).