N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine

C16H24FNS — CID 55240804

IUPACN-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1SCC1CCCC1
InChIInChI=1S/C16H24FNS/c1-2-9-18-11-14-10-15(17)7-8-16(14)19-12-13-5-3-4-6-13/h7-8,10,13,18H,2-6,9,11-12H2,1H3
InChIKeyKZSYAFFPQJFWCS-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.61
Rot. Bonds7

About N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine

N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 55240804) has the molecular formula C16H24FNS and a molecular weight of 281.44 g/mol. Its IUPAC name is N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
PubChem CID55240804
Molecular FormulaC16H24FNS
Molecular Weight281.44 g/mol
Exact Mass281.16
IUPAC NameN-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1SCC1CCCC1
InChIInChI=1S/C16H24FNS/c1-2-9-18-11-14-10-15(17)7-8-16(14)19-12-13-5-3-4-6-13/h7-8,10,13,18H,2-6,9,11-12H2,1H3
InChIKeyKZSYAFFPQJFWCS-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63814545
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814692
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
N-[[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814240
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922
2-[4-fluoro-2-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 107695812
N-cyclohexyl-N-ethyl-4-fluoro-2-(propylaminomethyl)aniline
CID 43313789
N-[(2-cyclopentylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63813322
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline
CID 63711217
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63808752

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine (CID 55240804) is N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1SCC1CCCC1.
What is the InChIKey of N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is KZSYAFFPQJFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNS/c1-2-9-18-11-14-10-15(17)7-8-16(14)19-12-13-5-3-4-6-13/h7-8,10,13,18H,2-6,9,11-12H2,1H3.
What are the key properties of N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine?
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 55240804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).