N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine

C15H23NS — CID 114476887

IUPACN-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
SMILESC=C(C)CCSc1ccc(C(C)NCC)cc1
InChIInChI=1S/C15H23NS/c1-5-16-13(4)14-6-8-15(9-7-14)17-11-10-12(2)3/h6-9,13,16H,2,5,10-11H2,1,3-4H3
InChIKeyFQHOVIABYAJKAH-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.42
Rot. Bonds7

About N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine

N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine (PubChem CID 114476887) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
PubChem CID114476887
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
SMILESC=C(C)CCSc1ccc(C(C)NCC)cc1
InChIInChI=1S/C15H23NS/c1-5-16-13(4)14-6-8-15(9-7-14)17-11-10-12(2)3/h6-9,13,16H,2,5,10-11H2,1,3-4H3
InChIKeyFQHOVIABYAJKAH-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol
CID 114473304
N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine
CID 114449108
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 105375393
1-[[4-[1-(ethylamino)ethyl]phenyl]sulfanylmethyl]cyclopentan-1-ol
CID 65212500
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81352556
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 62304633

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine (CID 114476887) is N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine is C=C(C)CCSc1ccc(C(C)NCC)cc1.
What is the InChIKey of N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine?
The InChIKey is FQHOVIABYAJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-5-16-13(4)14-6-8-15(9-7-14)17-11-10-12(2)3/h6-9,13,16H,2,5,10-11H2,1,3-4H3.
What are the key properties of N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine?
N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine has a molecular weight of 249.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 114476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).