N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine

C13H20FNOS — CID 43728630

IUPACN-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCOc1ccc(F)cc1C(C)NCCCSC
InChIInChI=1S/C13H20FNOS/c1-10(15-7-4-8-17-3)12-9-11(14)5-6-13(12)16-2/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyDMBCMQBPDQCYJP-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.24
Rot. Bonds7

About N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine

N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 43728630) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID43728630
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC NameN-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCOc1ccc(F)cc1C(C)NCCCSC
InChIInChI=1S/C13H20FNOS/c1-10(15-7-4-8-17-3)12-9-11(14)5-6-13(12)16-2/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyDMBCMQBPDQCYJP-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.24
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

N'-tert-butyl-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 107445151
1-(2,5-difluorophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 63983699
1-(5-fluoro-2-methoxyphenyl)-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 103943695
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721453
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
N-[(3,5-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 103776734
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 43728649
1-(5-fluoro-2-methoxyphenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105176598
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
CID 104926310
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine (CID 43728630) is N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine is COc1ccc(F)cc1C(C)NCCCSC.
What is the InChIKey of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is DMBCMQBPDQCYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(15-7-4-8-17-3)12-9-11(14)5-6-13(12)16-2/h5-6,9-10,15H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 257.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 43728630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).