N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine

C16H26FNOS — CID 82770576

IUPACN-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1cc(F)ccc1OC
InChIInChI=1S/C16H26FNOS/c1-6-9-18-14(11-20-16(2,3)4)13-10-12(17)7-8-15(13)19-5/h7-8,10,14,18H,6,9,11H2,1-5H3
InChIKeyIXGHFCPJCGNWAR-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.41
Rot. Bonds7

About N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine

N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 82770576) has the molecular formula C16H26FNOS and a molecular weight of 299.46 g/mol. Its IUPAC name is N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine
PubChem CID82770576
Molecular FormulaC16H26FNOS
Molecular Weight299.46 g/mol
Exact Mass299.17
IUPAC NameN-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1cc(F)ccc1OC
InChIInChI=1S/C16H26FNOS/c1-6-9-18-14(11-20-16(2,3)4)13-10-12(17)7-8-15(13)19-5/h7-8,10,14,18H,6,9,11H2,1-5H3
InChIKeyIXGHFCPJCGNWAR-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 82770289
N-[2-tert-butylsulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 65132971
2-tert-butylsulfanyl-1-(2,5-dimethoxyphenyl)-N-ethylethanamine
CID 64614286
1-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679941
N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 65132746
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)-2-methyl-N-propylbutan-1-amine
CID 116759257
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
[1-(5-fluoro-2-methoxyphenyl)-3-methoxy-3-methylbutyl]hydrazine
CID 103025453
N-[(5-fluoro-2-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66476113
1-(5-fluoro-2-methylphenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031710
N'-tert-butyl-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 107445151
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine (CID 82770576) is N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1cc(F)ccc1OC.
What is the InChIKey of N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is IXGHFCPJCGNWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNOS/c1-6-9-18-14(11-20-16(2,3)4)13-10-12(17)7-8-15(13)19-5/h7-8,10,14,18H,6,9,11H2,1-5H3.
What are the key properties of N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine?
N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 299.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 82770576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).