2,4,5-trimethoxy-3-prop-2-enylaniline

C12H17NO3 — CID 135038471

IUPAC2,4,5-trimethoxy-3-prop-2-enylaniline
SMILESC=CCc1c(OC)c(N)cc(OC)c1OC
InChIInChI=1S/C12H17NO3/c1-5-6-8-11(15-3)9(13)7-10(14-2)12(8)16-4/h5,7H,1,6,13H2,2-4H3
InChIKeyHNDKIJXBPUCZSM-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.02
Rot. Bonds5

About 2,4,5-trimethoxy-3-prop-2-enylaniline

2,4,5-trimethoxy-3-prop-2-enylaniline (PubChem CID 135038471) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2,4,5-trimethoxy-3-prop-2-enylaniline.

Molecular Properties

Compound Name2,4,5-trimethoxy-3-prop-2-enylaniline
PubChem CID135038471
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2,4,5-trimethoxy-3-prop-2-enylaniline
SMILESC=CCc1c(OC)c(N)cc(OC)c1OC
InChIInChI=1S/C12H17NO3/c1-5-6-8-11(15-3)9(13)7-10(14-2)12(8)16-4/h5,7H,1,6,13H2,2-4H3
InChIKeyHNDKIJXBPUCZSM-UHFFFAOYSA-N
XLogP2.02
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethoxy-3-prop-2-enylaniline?
The IUPAC name of 2,4,5-trimethoxy-3-prop-2-enylaniline (CID 135038471) is 2,4,5-trimethoxy-3-prop-2-enylaniline.
What is the SMILES notation for 2,4,5-trimethoxy-3-prop-2-enylaniline?
The canonical SMILES for 2,4,5-trimethoxy-3-prop-2-enylaniline is C=CCc1c(OC)c(N)cc(OC)c1OC.
What is the InChIKey of 2,4,5-trimethoxy-3-prop-2-enylaniline?
The InChIKey is HNDKIJXBPUCZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-6-8-11(15-3)9(13)7-10(14-2)12(8)16-4/h5,7H,1,6,13H2,2-4H3.
What are the key properties of 2,4,5-trimethoxy-3-prop-2-enylaniline?
2,4,5-trimethoxy-3-prop-2-enylaniline has a molecular weight of 223.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethoxy-3-prop-2-enylaniline is sourced from PubChem (CID 135038471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).