N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine

C13H20FNS — CID 103953532

IUPACN-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCCc1ccc(F)cc1
InChIInChI=1S/C13H20FNS/c1-16-11-3-2-9-15-10-8-12-4-6-13(14)7-5-12/h4-7,15H,2-3,8-11H2,1H3
InChIKeyDHLNWDUDDHTAHW-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.10
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine

N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine (PubChem CID 103953532) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
PubChem CID103953532
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCCc1ccc(F)cc1
InChIInChI=1S/C13H20FNS/c1-16-11-3-2-9-15-10-8-12-4-6-13(14)7-5-12/h4-7,15H,2-3,8-11H2,1H3
InChIKeyDHLNWDUDDHTAHW-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.10
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

4-[2-(4-methylsulfanylbutylamino)ethyl]phenol
CID 103087893
N-[2-(4-fluorophenyl)ethyl]heptan-1-amine
CID 43129180
N-[2-(4-fluorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209362
N-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60687515
5-(4-fluorophenyl)-N-propylpentan-1-amine
CID 65300450
6-(4-fluorophenyl)-N-propylhexan-1-amine
CID 65308488
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N-ethyl-3-(4-fluorophenyl)propan-1-amine
CID 58997646
5-[2-(4-fluorophenyl)ethylamino]-N'-hydroxypentanimidamide
CID 77025804
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103002144
N-[2-(2-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28614584
[2-(4-fluorophenyl)ethylamino]methanol
CID 69360802

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine (CID 103953532) is N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is DHLNWDUDDHTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-16-11-3-2-9-15-10-8-12-4-6-13(14)7-5-12/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine?
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 241.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103953532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).