1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

C13H18BrNS — CID 115667995

IUPAC1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNC(C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNS/c1-3-8-16-9-7-15-11(2)12-5-4-6-13(14)10-12/h3-6,10-11,15H,1,7-9H2,2H3
InChIKeyRYRWQKWJTWWIAW-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.02
Rot. Bonds7

About 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (PubChem CID 115667995) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
PubChem CID115667995
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNC(C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNS/c1-3-8-16-9-7-15-11(2)12-5-4-6-13(14)10-12/h3-6,10-11,15H,1,7-9H2,2H3
InChIKeyRYRWQKWJTWWIAW-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 115889029
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106425830
1-(4-chlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889012
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 113352661
(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
CID 104863374

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The IUPAC name of 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (CID 115667995) is 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is C=CCSCCNC(C)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The InChIKey is RYRWQKWJTWWIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-3-8-16-9-7-15-11(2)12-5-4-6-13(14)10-12/h3-6,10-11,15H,1,7-9H2,2H3.
What are the key properties of 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine has a molecular weight of 300.27 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is sourced from PubChem (CID 115667995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).