2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

C15H23NO3S — CID 103647809

IUPAC2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESC=CCSCCNCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C15H23NO3S/c1-5-9-20-10-8-16-11-12-6-7-13(17-2)15(19-4)14(12)18-3/h5-7,16H,1,8-11H2,2-4H3
InChIKeyVOCPGGQAHYMHNS-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.72
Rot. Bonds10

About 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (PubChem CID 103647809) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
PubChem CID103647809
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESC=CCSCCNCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C15H23NO3S/c1-5-9-20-10-8-16-11-12-6-7-13(17-2)15(19-4)14(12)18-3/h5-7,16H,1,8-11H2,2-4H3
InChIKeyVOCPGGQAHYMHNS-UHFFFAOYSA-N
XLogP2.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-but-3-enoxy-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 103854363
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647846
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
CID 79003454
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N'-methyl-N'-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 62635743
methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate
CID 103922825
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (CID 103647809) is 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is C=CCSCCNCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is VOCPGGQAHYMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-5-9-20-10-8-16-11-12-6-7-13(17-2)15(19-4)14(12)18-3/h5-7,16H,1,8-11H2,2-4H3.
What are the key properties of 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 103647809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).