[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine

C18H23NOS — CID 43530387

IUPAC[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine
SMILESCc1ccc(SCCCOc2cccc(CN)c2)c(C)c1
InChIInChI=1S/C18H23NOS/c1-14-7-8-18(15(2)11-14)21-10-4-9-20-17-6-3-5-16(12-17)13-19/h3,5-8,11-12H,4,9-10,13,19H2,1-2H3
InChIKeyWLWFEWDJXRPHJN-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.32
Rot. Bonds7

About [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine

[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine (PubChem CID 43530387) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine
PubChem CID43530387
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine
SMILESCc1ccc(SCCCOc2cccc(CN)c2)c(C)c1
InChIInChI=1S/C18H23NOS/c1-14-7-8-18(15(2)11-14)21-10-4-9-20-17-6-3-5-16(12-17)13-19/h3,5-8,11-12H,4,9-10,13,19H2,1-2H3
InChIKeyWLWFEWDJXRPHJN-UHFFFAOYSA-N
XLogP4.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.32
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

[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 43531016
[3-[2-(2-fluoro-5-methylphenoxy)ethoxy]phenyl]methanamine
CID 64854022
[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529927
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 22683215
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
(3-methyl-4-pentylsulfanylphenyl)methanamine
CID 107761403
[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine
CID 63649819
2-[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]ethanamine
CID 22687843
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine (CID 43530387) is [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine is Cc1ccc(SCCCOc2cccc(CN)c2)c(C)c1.
What is the InChIKey of [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine?
The InChIKey is WLWFEWDJXRPHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-14-7-8-18(15(2)11-14)21-10-4-9-20-17-6-3-5-16(12-17)13-19/h3,5-8,11-12H,4,9-10,13,19H2,1-2H3.
What are the key properties of [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine?
[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine has a molecular weight of 301.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine is sourced from PubChem (CID 43530387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).