N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine

C15H21NS — CID 103903628

IUPACN-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1ccc(SC)cc1
InChIInChI=1S/C15H21NS/c1-4-5-6-7-12-16-13(2)14-8-10-15(17-3)11-9-14/h1,8-11,13,16H,5-7,12H2,2-3H3
InChIKeyUYPGWGQMGUDZRI-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.86
Rot. Bonds7

About N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine

N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine (PubChem CID 103903628) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
PubChem CID103903628
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC NameN-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1ccc(SC)cc1
InChIInChI=1S/C15H21NS/c1-4-5-6-7-12-16-13(2)14-8-10-15(17-3)11-9-14/h1,8-11,13,16H,5-7,12H2,2-3H3
InChIKeyUYPGWGQMGUDZRI-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
CID 115693970
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
CID 106209655
N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 60890077
5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
CID 115517454
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 103903594
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]hex-5-yn-1-amine
CID 106209632
3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 43106395
1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
1-(4-methylsulfanylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 54943643

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine?
The IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine (CID 103903628) is N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine?
The canonical SMILES for N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine is C#CCCCCNC(C)c1ccc(SC)cc1.
What is the InChIKey of N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine?
The InChIKey is UYPGWGQMGUDZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-5-6-7-12-16-13(2)14-8-10-15(17-3)11-9-14/h1,8-11,13,16H,5-7,12H2,2-3H3.
What are the key properties of N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine?
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine has a molecular weight of 247.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine is sourced from PubChem (CID 103903628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).