1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

C13H18INS — CID 106425830

IUPAC1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNC(C)c1ccc(I)cc1
InChIInChI=1S/C13H18INS/c1-3-9-16-10-8-15-11(2)12-4-6-13(14)7-5-12/h3-7,11,15H,1,8-10H2,2H3
InChIKeyALRUYIKKIGGHNA-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.86
Rot. Bonds7

About 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (PubChem CID 106425830) has the molecular formula C13H18INS and a molecular weight of 347.27 g/mol. Its IUPAC name is 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
PubChem CID106425830
Molecular FormulaC13H18INS
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC Name1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNC(C)c1ccc(I)cc1
InChIInChI=1S/C13H18INS/c1-3-9-16-10-8-15-11(2)12-4-6-13(14)7-5-12/h3-7,11,15H,1,8-10H2,2H3
InChIKeyALRUYIKKIGGHNA-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889012
N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 115889029
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine
CID 106425228
1-(5-fluoro-2-pyridinyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889052
1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 113352661
1-(2,4-dichlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106425193
(1R)-1-(4-iodophenyl)-N-(2-methoxyethyl)ethanamine
CID 93281051
1-(2,4-dimethoxyphenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 103901344
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665
N-(2-ethylsulfinylethyl)-1-(4-iodophenyl)ethanamine
CID 115718978

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The IUPAC name of 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (CID 106425830) is 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is C=CCSCCNC(C)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The InChIKey is ALRUYIKKIGGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INS/c1-3-9-16-10-8-15-11(2)12-4-6-13(14)7-5-12/h3-7,11,15H,1,8-10H2,2H3.
What are the key properties of 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine has a molecular weight of 347.27 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 1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is sourced from PubChem (CID 106425830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).