N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine

C15H23NO2S — CID 103647846

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C15H23NO2S/c1-4-9-19-10-8-16-12-13-6-7-14(17-3)15(11-13)18-5-2/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3
InChIKeyRKCGWEQJZCMITQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.10
Rot. Bonds10

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647846) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647846
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C15H23NO2S/c1-4-9-19-10-8-16-12-13-6-7-14(17-3)15(11-13)18-5-2/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3
InChIKeyRKCGWEQJZCMITQ-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17295740
2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 103647809
3-ethenoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 28726433
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 60883012
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647846) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1ccc(OC)c(OCC)c1.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is RKCGWEQJZCMITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-9-19-10-8-16-12-13-6-7-14(17-3)15(11-13)18-5-2/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 281.42 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).