2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C15H25FN2OS — CID 107525302

IUPAC2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCCN(CC)CCSCC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN2OS/c1-4-18(5-2)8-9-20-11-14(17)12-6-7-15(19-3)13(16)10-12/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3
InChIKeyBZVCCHOFJNGGSX-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.91
Rot. Bonds9

About 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 107525302) has the molecular formula C15H25FN2OS and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID107525302
Molecular FormulaC15H25FN2OS
Molecular Weight300.44 g/mol
Exact Mass300.17
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCCN(CC)CCSCC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN2OS/c1-4-18(5-2)8-9-20-11-14(17)12-6-7-15(19-3)13(16)10-12/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3
InChIKeyBZVCCHOFJNGGSX-UHFFFAOYSA-N
XLogP2.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.91
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-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525316
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
2-[2-(diethylamino)ethylsulfanyl]-1-(2,5-difluorophenyl)ethanamine
CID 107525314
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanamine
CID 66072105
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
3-ethyl-1-(3-fluoro-4-methoxyphenyl)pentan-1-amine
CID 105028399
1-(3-fluoro-4-methoxyphenyl)-2-pentan-2-yloxyethanamine
CID 107524072
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
1-(3-fluoro-4-methoxyphenyl)-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107520566
2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 112510192
N'-ethyl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 116934854
2-(1-ethoxypropan-2-yloxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 107524139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 107525302) is 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is CCN(CC)CCSCC(N)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is BZVCCHOFJNGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2OS/c1-4-18(5-2)8-9-20-11-14(17)12-6-7-15(19-3)13(16)10-12/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 300.44 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 107525302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).