[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine

C17H21NOS — CID 61243254

IUPAC[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
SMILESCc1cccc(SCCCOc2ccccc2CN)c1
InChIInChI=1S/C17H21NOS/c1-14-6-4-8-16(12-14)20-11-5-10-19-17-9-3-2-7-15(17)13-18/h2-4,6-9,12H,5,10-11,13,18H2,1H3
InChIKeyZDNOZWPDMBVJFF-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.01
Rot. Bonds7

About [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine

[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine (PubChem CID 61243254) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
PubChem CID61243254
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
SMILESCc1cccc(SCCCOc2ccccc2CN)c1
InChIInChI=1S/C17H21NOS/c1-14-6-4-8-16(12-14)20-11-5-10-19-17-9-3-2-7-15(17)13-18/h2-4,6-9,12H,5,10-11,13,18H2,1H3
InChIKeyZDNOZWPDMBVJFF-UHFFFAOYSA-N
XLogP4.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.01
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

2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 55119672
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
CID 60877518
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
[2-[3-(3-methylbutan-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 107752271
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine (CID 61243254) is [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine is Cc1cccc(SCCCOc2ccccc2CN)c1.
What is the InChIKey of [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine?
The InChIKey is ZDNOZWPDMBVJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14-6-4-8-16(12-14)20-11-5-10-19-17-9-3-2-7-15(17)13-18/h2-4,6-9,12H,5,10-11,13,18H2,1H3.
What are the key properties of [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine?
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine has a molecular weight of 287.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine is sourced from PubChem (CID 61243254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).