2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline

C17H21NO4 — CID 46226508

IUPAC2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1N
InChIInChI=1S/C17H21NO4/c1-19-14-7-5-11(10-13(14)18)9-12-6-8-15(20-2)17(22-4)16(12)21-3/h5-8,10H,9,18H2,1-4H3
InChIKeyDRQWJTIHAHFXLM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.89
Rot. Bonds6

About 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline

2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline (PubChem CID 46226508) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline
PubChem CID46226508
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1N
InChIInChI=1S/C17H21NO4/c1-19-14-7-5-11(10-13(14)18)9-12-6-8-15(20-2)17(22-4)16(12)21-3/h5-8,10H,9,18H2,1-4H3
InChIKeyDRQWJTIHAHFXLM-UHFFFAOYSA-N
XLogP2.89
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline (CID 46226508) is 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline is COc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1N.
What is the InChIKey of 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The InChIKey is DRQWJTIHAHFXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-19-14-7-5-11(10-13(14)18)9-12-6-8-15(20-2)17(22-4)16(12)21-3/h5-8,10H,9,18H2,1-4H3.
What are the key properties of 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline?
2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline has a molecular weight of 303.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2,3,4-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 46226508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).