2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline

C17H17NO4 — CID 6311286

IUPAC2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
SMILESCOc1ccc(/C=C/c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C17H17NO4/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9H,10,18H2,1-2H3/b4-3+
InChIKeyPFGPGGNXKZBICE-ONEGZZNKSA-N
MW299.33 g/mol
LogP3.19
Rot. Bonds4

About 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline

2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline (PubChem CID 6311286) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
PubChem CID6311286
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
SMILESCOc1ccc(/C=C/c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C17H17NO4/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9H,10,18H2,1-2H3/b4-3+
InChIKeyPFGPGGNXKZBICE-ONEGZZNKSA-N
XLogP3.19
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 158731514
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline?
The IUPAC name of 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline (CID 6311286) is 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline.
What is the SMILES notation for 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline?
The canonical SMILES for 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline is COc1ccc(/C=C/c2cc(OC)c3c(c2)OCO3)cc1N.
What is the InChIKey of 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline?
The InChIKey is PFGPGGNXKZBICE-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H17NO4/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9H,10,18H2,1-2H3/b4-3+.
What are the key properties of 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline?
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline has a molecular weight of 299.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline is sourced from PubChem (CID 6311286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).