N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine

C14H22FNS — CID 62583354

IUPACN-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCC(C)Sc1ccc(F)cc1
InChIInChI=1S/C14H22FNS/c1-11(2)8-9-16-10-12(3)17-14-6-4-13(15)5-7-14/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyGDCKWZXGTYIZNO-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine

N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine (PubChem CID 62583354) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
PubChem CID62583354
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC NameN-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCC(C)Sc1ccc(F)cc1
InChIInChI=1S/C14H22FNS/c1-11(2)8-9-16-10-12(3)17-14-6-4-13(15)5-7-14/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyGDCKWZXGTYIZNO-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.94
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-(4-fluorophenyl)propyl]-3-methylbutan-1-amine
CID 115909228
1-(4-fluorophenyl)-2-(3-methylbutylamino)ethanol
CID 60714901
N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62582786
2-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 62584456
3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
CID 62578838
3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
CID 107782618
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylpropyl]propan-1-amine
CID 55195921
3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62874777
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
N-[2-(2,5-difluorophenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 55092243
N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine
CID 62576316
4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64912479

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine (CID 62583354) is N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine is CC(C)CCNCC(C)Sc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine?
The InChIKey is GDCKWZXGTYIZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-11(2)8-9-16-10-12(3)17-14-6-4-13(15)5-7-14/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine?
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine has a molecular weight of 255.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine is sourced from PubChem (CID 62583354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).