N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine

C14H22FNO2S — CID 169149430

IUPACN-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine
SMILESCCCNCCc1cc(OC)c(SCF)cc1OC
InChIInChI=1S/C14H22FNO2S/c1-4-6-16-7-5-11-8-13(18-3)14(19-10-15)9-12(11)17-2/h8-9,16H,4-7,10H2,1-3H3
InChIKeyLLAQMQZUULNNLU-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.27
Rot. Bonds9

About N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine

N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine (PubChem CID 169149430) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine
PubChem CID169149430
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC NameN-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine
SMILESCCCNCCc1cc(OC)c(SCF)cc1OC
InChIInChI=1S/C14H22FNO2S/c1-4-6-16-7-5-11-8-13(18-3)14(19-10-15)9-12(11)17-2/h8-9,16H,4-7,10H2,1-3H3
InChIKeyLLAQMQZUULNNLU-UHFFFAOYSA-N
XLogP3.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.27
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

N-[2-(2,5-dimethoxyphenyl)ethyl]propan-1-amine
CID 39245762
N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N-ethylethane-1,2-diamine
CID 115206014
2-(2,5-dimethoxy-4-propylphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 165123651
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
CID 6449154
N-[(4-chloro-6-methyl-2-pyridinyl)methyl]-2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanamine
CID 171797166
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228309
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
N-ethyl-N'-[2-(5-fluoro-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115205971

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine (CID 169149430) is N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine is CCCNCCc1cc(OC)c(SCF)cc1OC.
What is the InChIKey of N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine?
The InChIKey is LLAQMQZUULNNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-4-6-16-7-5-11-8-13(18-3)14(19-10-15)9-12(11)17-2/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine?
N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine has a molecular weight of 287.40 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(fluoromethylsulfanyl)-2,5-dimethoxyphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 169149430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).