2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine

C17H27NOS — CID 103702186

IUPAC2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccccc1CNCC(CC)(CC)SC
InChIInChI=1S/C17H27NOS/c1-5-12-19-16-11-9-8-10-15(16)13-18-14-17(6-2,7-3)20-4/h5,8-11,18H,1,6-7,12-14H2,2-4H3
InChIKeyUAMFSVROFMTRAE-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.26
Rot. Bonds10

About 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine

2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine (PubChem CID 103702186) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
PubChem CID103702186
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccccc1CNCC(CC)(CC)SC
InChIInChI=1S/C17H27NOS/c1-5-12-19-16-11-9-8-10-15(16)13-18-14-17(6-2,7-3)20-4/h5,8-11,18H,1,6-7,12-14H2,2-4H3
InChIKeyUAMFSVROFMTRAE-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 115664554
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702078
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
2,2-difluoro-3-[(2-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 104857715
2-ethyl-N-[(2-fluorophenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702098
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963178
N-[(2-prop-2-enoxyphenyl)methyl]but-2-yn-1-amine
CID 115866301
2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 78910495
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042
2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
CID 7937309

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine (CID 103702186) is 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine is C=CCOc1ccccc1CNCC(CC)(CC)SC.
What is the InChIKey of 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
The InChIKey is UAMFSVROFMTRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-5-12-19-16-11-9-8-10-15(16)13-18-14-17(6-2,7-3)20-4/h5,8-11,18H,1,6-7,12-14H2,2-4H3.
What are the key properties of 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 103702186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).